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Compile Data Set for Download or QSAR

Found 69 hits of kd data for polymerid = 1340,50005685,5525,8073   
Target
(Institution)
LigandTarget
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Thrombin & trypsin


(Homo sapiens (human))
BDBM50442881
PNG
(SILYBIN A)
Show SMILES COc1cc(ccc1O)[C@H]1Oc2cc(ccc2O[C@@H]1CO)[C@H]1Oc2cc(O)cc(O)c2C(O)C1=O
Show InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,22,24-30H,10H2,1H3/t20-,22?,24-,25-/m1/s1
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Article
n/an/an/a 1.90n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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Article
n/an/an/a 3.90n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM23416
PNG
((+)-Catechin | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
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Article
n/an/an/a 4.90n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM23417
PNG
((-)-Epicatechin | (2R,3R)-2-(3,4-dihydroxyphenyl)-...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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n/an/an/a 5.20n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50241503
PNG
(2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-1-Benzopy...)
Show SMILES Oc1cc2oc(c(O)cc2c(=[OH+])c1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H10O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-6,16-17,19-20H/p+1
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Article
n/an/an/a 7.80n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50005093
PNG
(CHEBI:3978 | CYANIN)
Show SMILES OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O
Show InChI InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
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Article
n/an/an/a 8.60n/an/an/an/an/a


TBA

Assay Description
Inhibition of human thrombin assessed as equilibrium dissociation constant at 50 to 1000 uM by BIAcore analysis


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350701
PNG
(CHEMBL1814826)
Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C149H201N71O81P14/c1-53-22-207(145(240)201-120(53)225)89-11-62(77(278-89)34-265-307(164,250)292-63-12-90(208-23-54(2)121(226)202-146(208)241)281-80(63)37-268-312(169,255)298-70-19-98(217-49-178-107-116(217)188-140(155)197-130(107)235)284-82(70)39-264-306(163,249)289-61-10-94(276-74(61)27-221)213-45-174-103-112(213)184-136(151)193-126(103)231)290-303(160,246)260-29-58-8-73(134(275-58)220-52-181-110-119(220)191-143(158)200-133(110)238)301-315(172,258)273-43-86-68(17-96(288-86)215-47-176-105-114(215)186-138(153)195-128(105)233)291-304(161,247)261-31-59(274-101(28-222)206-7-6-87(224)182-144(206)239)30-259-302(159,245)262-33-76-67(16-95(283-76)214-46-175-104-113(214)185-137(152)194-127(104)232)297-311(168,254)267-36-79-66(15-93(280-79)211-26-57(5)124(229)205-149(211)244)295-310(167,253)271-41-84-72(21-100(286-84)219-51-180-109-118(219)190-142(157)199-132(109)237)300-314(171,257)272-42-85-71(20-99(287-85)218-50-179-108-117(218)189-141(156)198-131(108)236)299-313(170,256)269-38-81-64(13-91(282-81)209-24-55(3)122(227)203-147(209)242)293-308(165,251)266-35-78-65(14-92(279-78)210-25-56(4)123(228)204-148(210)243)294-309(166,252)270-40-83-69(18-97(285-83)216-48-177-106-115(216)187-139(154)196-129(106)234)296-305(162,248)263-32-75-60(223)9-88(277-75)212-44-173-102-111(212)183-135(150)192-125(102)230/h6-7,22-26,44-52,58-86,88-101,134,221-223H,8-21,27-43H2,1-5H3,(H2,159,245)(H2,160,246)(H2,161,247)(H2,162,248)(H2,163,249)(H2,164,250)(H2,165,251)(H2,166,252)(H2,167,253)(H2,168,254)(H2,169,255)(H2,170,256)(H2,171,257)(H2,172,258)(H,182,224,239)(H,201,225,240)(H,202,226,241)(H,203,227,242)(H,204,228,243)(H,205,229,244)(H3,150,183,192,230)(H3,151,184,193,231)(H3,152,185,194,232)(H3,153,186,195,233)(H3,154,187,196,234)(H3,155,188,197,235)(H3,156,189,198,236)(H3,157,190,199,237)(H3,158,191,200,238)/t58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,84+,85+,86+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,134+,302?,303?,304?,305?,306?,307?,308?,309?,310?,311?,312?,313?,314?,315?/m0/s1
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n/an/an/a 37n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350695
PNG
(CHEMBL1814697)
Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C160H215N73O82P14S/c1-57-26-219(155(252)213-129(57)236)96-13-67(82(290-96)35-275-319(173,261)304-68-14-97(220-27-58(2)130(237)214-156(220)253)292-84(68)37-277-324(178,266)310-74-21-104(228-51-187-114-123(228)198-148(164)207-138(114)245)297-89(74)41-281-318(172,260)302-66-19-102(226-49-185-112-121(226)196-146(162)205-136(112)243)289-81(66)33-272-109(235)10-8-7-9-94-110-64(47-330-94)193-154(251)194-110)303-316(170,258)273-32-63-11-79(144(287-63)233-56-192-119-128(233)203-153(169)212-143(119)250)315-329(183,271)286-46-93-78(25-108(301-93)232-55-191-118-127(232)202-152(168)211-142(118)249)314-327(181,269)280-40-87-72(18-101(295-87)224-31-62(6)134(241)218-160(224)257)308-322(176,264)283-43-90-75(22-105(298-90)229-52-188-115-124(229)199-149(165)208-139(115)246)311-325(179,267)279-39-86-71(17-100(294-86)223-30-61(5)133(240)217-159(223)256)307-323(177,265)284-44-91-77(24-107(299-91)231-54-190-117-126(231)201-151(167)210-141(117)248)313-328(182,270)285-45-92-76(23-106(300-92)230-53-189-116-125(230)200-150(166)209-140(116)247)312-326(180,268)278-38-85-69(15-98(293-85)221-28-59(3)131(238)215-157(221)254)305-320(174,262)276-36-83-70(16-99(291-83)222-29-60(4)132(239)216-158(222)255)306-321(175,263)282-42-88-73(20-103(296-88)227-50-186-113-122(227)197-147(163)206-137(113)244)309-317(171,259)274-34-80-65(234)12-95(288-80)225-48-184-111-120(225)195-145(161)204-135(111)242/h26-31,48-56,63-108,110,144,234H,7-25,32-47H2,1-6H3,(H2,170,258)(H2,171,259)(H2,172,260)(H2,173,261)(H2,174,262)(H2,175,263)(H2,176,264)(H2,177,265)(H2,178,266)(H2,179,267)(H2,180,268)(H2,181,269)(H2,182,270)(H2,183,271)(H2,193,194,251)(H,213,236,252)(H,214,237,253)(H,215,238,254)(H,216,239,255)(H,217,240,256)(H,218,241,257)(H3,161,195,204,242)(H3,162,196,205,243)(H3,163,197,206,244)(H3,164,198,207,245)(H3,165,199,208,246)(H3,166,200,209,247)(H3,167,201,210,248)(H3,168,202,211,249)(H3,169,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,144+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1
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n/an/an/a 47.6n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350697
PNG
(CHEMBL1814820)
Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O2)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1
Show InChI InChI=1S/C163H223N75O82P14S/c1-62-31-225(159(258)219-134(62)243)101-19-72(87(297-101)42-286-333(185,275)319-82-30-112(238-66(5)16-99(241)199-163(238)262)307-96(82)51-291-332(184,274)318-81-29-111(236-60-195-123-132(236)208-155(171)217-145(123)254)303-92(81)46-287-325(177,267)308-71-23-105(230-54-189-117-126(230)202-149(165)211-139(117)248)296-85(71)39-277-114(242)9-7-6-8-97-115-69(52-335-97)197-157(256)200-115)309-322(174,264)279-36-67-17-83(147(294-67)237-61-196-124-133(237)209-156(172)218-146(124)255)320-334(186,276)292-50-95-77(25-107(306-95)232-56-191-119-128(232)204-151(167)213-141(119)250)310-323(175,265)280-38-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)37-278-321(173,263)281-41-86-76(24-106(301-86)231-55-190-118-127(231)203-150(166)212-140(118)249)315-329(181,271)284-44-89-75(22-104(299-89)228-34-65(4)137(246)222-162(228)261)313-328(180,270)289-48-93-80(28-110(304-93)235-59-194-122-131(235)207-154(170)216-144(122)253)317-331(183,273)290-49-94-79(27-109(305-94)234-58-193-121-130(234)206-153(169)215-143(121)252)316-330(182,272)285-45-90-73(20-102(300-90)226-32-63(2)135(244)220-160(226)259)311-326(178,268)283-43-88-74(21-103(298-88)227-33-64(3)136(245)221-161(227)260)312-327(179,269)288-47-91-78(26-108(302-91)233-57-192-120-129(233)205-152(168)214-142(120)251)314-324(176,266)282-40-84-70(239)18-100(295-84)229-53-188-116-125(229)201-148(164)210-138(116)247/h10,13,16,31-34,53-61,67-97,100-113,115,147,187,239H,6-9,11-12,14-15,17-30,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,200,256)(H,198,240,257)(H,199,241,262)(H,219,243,258)(H,220,244,259)(H,221,245,260)(H,222,246,261)(H3,164,201,210,247)(H3,165,202,211,248)(H3,166,203,212,249)(H3,167,204,213,250)(H3,168,205,214,251)(H3,169,206,215,252)(H3,170,207,216,253)(H3,171,208,217,254)(H3,172,209,218,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1
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n/an/an/a 52.6n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50307871
PNG
((S)-1-((R)-2-aminobutanoyl)-N-(4-carbamimidoylbenz...)
Show SMILES CC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(N)=N
Show InChI InChI=1S/C17H25N5O2/c1-2-13(18)17(24)22-9-3-4-14(22)16(23)21-10-11-5-7-12(8-6-11)15(19)20/h5-8,13-14H,2-4,9-10,18H2,1H3,(H3,19,20)(H,21,23)/t13-,14+/m1/s1
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n/an/an/a 110n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin & trypsin


(Homo sapiens (human))
BDBM50115492
PNG
(CHEMBL3608989)
Show SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)cc1
Show InChI InChI=1/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/s2
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n/an/an/a 160n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50392032
PNG
(CHEMBL2152432)
Show SMILES NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NCCc2ccccc2)cc1
Show InChI InChI=1S/C30H35N5O2/c31-28(32)25-15-13-24(14-16-25)21-34-29(36)27-12-7-19-35(27)30(37)26(20-23-10-5-2-6-11-23)33-18-17-22-8-3-1-4-9-22/h1-6,8-11,13-16,26-27,33H,7,12,17-21H2,(H3,31,32)(H,34,36)/t26-,27-/m0/s1
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n/an/an/a 232n/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50392033
PNG
(CHEMBL2152433)
Show SMILES N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
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n/an/an/a 255n/an/an/an/an/a



Philipps University Marburg

Curated by ChEMBL


Assay Description
Inhibition of human thrombin by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29379
PNG
(proline scaffold, 28)
Show SMILES N[C@H](C(c1ccccc1)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C25H27N3O2S/c26-23(22(18-9-3-1-4-10-18)19-11-5-2-6-12-19)25(30)28-15-7-14-21(28)24(29)27-17-20-13-8-16-31-20/h1-6,8-13,16,21-23H,7,14-15,17,26H2,(H,27,29)/t21-,23+/m0/s1
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n/an/a 1.60E+3 270n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50115491
PNG
(CHEMBL3608988)
Show SMILES N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1cc(Cl)ccc1Cl
Show InChI InChI=1/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19-/s2
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n/an/an/a 270n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350699
PNG
(CHEMBL1814822)
Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@@H]3C[C@@H](COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COP(N)(=O)O[C@H]4C[C@@H](O[C@@H]4COC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)O[C@H]3n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(308-324(176,266)285-46-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242)82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-287-328(180,270)314-78-25-106(230-57-189-118-127(230)202-150(166)211-140(118)249)302-90(78)47-286-325(177,267)310-72-18-99(222-29-62(4)132(241)216-158(222)257)296-85(72)42-282-326(178,268)312-73-20-101(225-52-184-113-122(225)197-145(161)206-135(113)244)298-83(73)40-279-317(169,259)274-34-65(290-108(31-233)218-12-10-94(236)193-154(218)253)36-277-320(172,262)307-75-22-103(227-54-186-115-124(227)199-147(163)208-137(115)246)303-91(75)48-288-329(181,271)315-79-13-63(291-142(79)231-58-190-119-128(231)203-151(167)212-141(119)250)32-275-318(170,260)305-70-16-97(220-27-60(2)130(239)214-156(220)255)295-84(70)41-281-323(175,265)309-71-17-98(221-28-61(3)131(240)215-157(221)256)297-86(71)43-283-327(179,269)313-77-24-105(229-56-188-117-126(229)201-149(165)210-139(117)248)301-89(77)45-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1
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n/an/an/a 300n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50378698
PNG
(CHEMBL1078314)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@H]5C[C@@H](O[C@@H]5COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)n8cc(C)c(=O)[nH]c8=O)n8cc(C)c(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)n6cc(C)c(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)n5cc(C)c(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C150H187N57O103P14/c1-43-13-193(145(234)187-112(43)219)70-7-49(299-313(244,245)276-28-64-97(89(213)130(291-64)202-37-163-79-106(202)172-139(154)181-121(79)228)308-321(260,261)274-26-62-85(209)86(210)127(289-62)199-34-160-76-103(199)169-136(151)178-118(76)225)56(282-70)20-268-311(240,241)298-52-10-73(196-16-46(4)115(222)190-148(196)237)285-59(52)23-271-319(256,257)306-101-68(295-134(93(101)217)206-41-167-83-110(206)176-143(158)185-125(83)232)32-280-324(266,267)310-99-66(293-132(91(99)215)204-39-165-81-108(204)174-141(156)183-123(81)230)30-278-316(250,251)302-53-11-74(197-17-47(5)116(223)191-149(197)238)286-60(53)24-272-317(252,253)304-96-63(290-129(88(96)212)201-36-162-78-105(201)171-138(153)180-120(78)227)27-275-315(248,249)301-54-12-75(198-18-48(6)117(224)192-150(198)239)287-61(54)25-273-320(258,259)307-102-69(296-135(94(102)218)207-42-168-84-111(207)177-144(159)186-126(84)233)33-281-323(264,265)309-98-65(292-131(90(98)214)203-38-164-80-107(203)173-140(155)182-122(80)229)29-277-314(246,247)300-50-8-71(194-14-44(2)113(220)188-146(194)235)283-57(50)21-269-312(242,243)297-51-9-72(195-15-45(3)114(221)189-147(195)236)284-58(51)22-270-318(254,255)305-100-67(294-133(92(100)216)205-40-166-82-109(205)175-142(157)184-124(82)231)31-279-322(262,263)303-95-55(19-208)288-128(87(95)211)200-35-161-77-104(200)170-137(152)179-119(77)226/h13-18,34-42,49-75,85-102,127-135,208-218H,7-12,19-33H2,1-6H3,(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,187,219,234)(H,188,220,235)(H,189,221,236)(H,190,222,237)(H,191,223,238)(H,192,224,239)(H3,151,169,178,225)(H3,152,170,179,226)(H3,153,171,180,227)(H3,154,172,181,228)(H3,155,173,182,229)(H3,156,174,183,230)(H3,157,175,184,231)(H3,158,176,185,232)(H3,159,177,186,233)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,127+,128+,129+,130+,131+,132+,133+,134+,135+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 320n/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Binding affinity to thrombin by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50378698
PNG
(CHEMBL1078314)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@@H]4[C@@H](COP(O)(=O)O[C@H]5C[C@@H](O[C@@H]5COP(O)(=O)O[C@@H]5[C@@H](COP(O)(=O)O[C@H]6C[C@@H](O[C@@H]6COP(O)(=O)O[C@@H]6[C@@H](COP(O)(=O)O[C@@H]7[C@@H](COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@H]8C[C@@H](O[C@@H]8COP(O)(=O)O[C@@H]8[C@@H](COP(O)(=O)O[C@@H]9[C@@H](CO)O[C@H]([C@@H]9O)n9cnc%10c9nc(N)[nH]c%10=O)O[C@H]([C@@H]8O)n8cnc9c8nc(N)[nH]c9=O)n8cc(C)c(=O)[nH]c8=O)n8cc(C)c(=O)[nH]c8=O)O[C@H]([C@@H]7O)n7cnc8c7nc(N)[nH]c8=O)O[C@H]([C@@H]6O)n6cnc7c6nc(N)[nH]c7=O)n6cc(C)c(=O)[nH]c6=O)O[C@H]([C@@H]5O)n5cnc6c5nc(N)[nH]c6=O)n5cc(C)c(=O)[nH]c5=O)O[C@H]([C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)O[C@H]([C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C150H187N57O103P14/c1-43-13-193(145(234)187-112(43)219)70-7-49(299-313(244,245)276-28-64-97(89(213)130(291-64)202-37-163-79-106(202)172-139(154)181-121(79)228)308-321(260,261)274-26-62-85(209)86(210)127(289-62)199-34-160-76-103(199)169-136(151)178-118(76)225)56(282-70)20-268-311(240,241)298-52-10-73(196-16-46(4)115(222)190-148(196)237)285-59(52)23-271-319(256,257)306-101-68(295-134(93(101)217)206-41-167-83-110(206)176-143(158)185-125(83)232)32-280-324(266,267)310-99-66(293-132(91(99)215)204-39-165-81-108(204)174-141(156)183-123(81)230)30-278-316(250,251)302-53-11-74(197-17-47(5)116(223)191-149(197)238)286-60(53)24-272-317(252,253)304-96-63(290-129(88(96)212)201-36-162-78-105(201)171-138(153)180-120(78)227)27-275-315(248,249)301-54-12-75(198-18-48(6)117(224)192-150(198)239)287-61(54)25-273-320(258,259)307-102-69(296-135(94(102)218)207-42-168-84-111(207)177-144(159)186-126(84)233)33-281-323(264,265)309-98-65(292-131(90(98)214)203-38-164-80-107(203)173-140(155)182-122(80)229)29-277-314(246,247)300-50-8-71(194-14-44(2)113(220)188-146(194)235)283-57(50)21-269-312(242,243)297-51-9-72(195-15-45(3)114(221)189-147(195)236)284-58(51)22-270-318(254,255)305-100-67(294-133(92(100)216)205-40-166-82-109(205)175-142(157)184-124(82)231)31-279-322(262,263)303-95-55(19-208)288-128(87(95)211)200-35-161-77-104(200)170-137(152)179-119(77)226/h13-18,34-42,49-75,85-102,127-135,208-218H,7-12,19-33H2,1-6H3,(H,240,241)(H,242,243)(H,244,245)(H,246,247)(H,248,249)(H,250,251)(H,252,253)(H,254,255)(H,256,257)(H,258,259)(H,260,261)(H,262,263)(H,264,265)(H,266,267)(H,187,219,234)(H,188,220,235)(H,189,221,236)(H,190,222,237)(H,191,223,238)(H,192,224,239)(H3,151,169,178,225)(H3,152,170,179,226)(H3,153,171,180,227)(H3,154,172,181,228)(H3,155,173,182,229)(H3,156,174,183,230)(H3,157,175,184,231)(H3,158,176,185,232)(H3,159,177,186,233)/t49-,50-,51-,52-,53-,54-,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,127+,128+,129+,130+,131+,132+,133+,134+,135+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 390n/an/an/an/an/a



University of Science and Technology of China

Curated by ChEMBL


Assay Description
Binding affinity to thrombin in presence of 100 mJ/cm'2 UV light by surface plasmon resonance assay


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350698
PNG
(CHEMBL1814696)
Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)O[C@H](CN2CCNCC2)n2ccc(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@@H]2C[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)O[C@H]2n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1
Show InChI InChI=1S/C163H223N75O82P14S/c1-62-31-225(159(258)219-134(62)243)101-19-72(311-327(179,269)287-47-91-77(25-107(302-91)232-56-191-119-128(232)204-151(167)213-141(119)250)314-324(176,266)282-40-84-70(239)18-100(295-84)229-53-188-116-125(229)201-148(164)210-138(116)247)86(297-101)41-281-321(173,263)278-37-68(293-113(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-76-24-106(231-55-190-118-127(231)203-150(166)212-140(118)249)301-90(76)45-289-331(183,273)317-79-27-109(234-58-193-121-130(234)206-153(169)215-143(121)252)304-93(79)48-288-328(180,270)313-75-22-104(228-34-65(4)137(246)222-162(228)261)300-89(75)44-285-330(182,272)316-80-28-110(235-59-194-122-131(235)207-154(170)216-144(122)253)305-94(80)49-290-333(185,275)319-82-30-112(238-66(5)16-99(241)199-163(238)262)307-96(82)51-291-332(184,274)318-81-29-111(236-60-195-123-132(236)208-155(171)217-145(123)254)306-95(81)50-292-334(186,276)320-83-17-67(294-147(83)237-61-196-124-133(237)209-156(172)218-146(124)255)36-279-322(174,264)309-73-20-102(226-32-63(2)135(244)220-160(226)259)298-87(73)42-283-326(178,268)312-74-21-103(227-33-64(3)136(245)221-161(227)260)299-88(74)43-284-329(181,271)315-78-26-108(233-57-192-120-129(233)205-152(168)214-142(120)251)303-92(78)46-286-325(177,267)308-71-23-105(230-54-189-117-126(230)202-149(165)211-139(117)248)296-85(71)39-277-114(242)9-7-6-8-97-115-69(52-335-97)197-157(256)200-115/h10,13,16,31-34,53-61,67-97,100-113,115,147,187,239H,6-9,11-12,14-15,17-30,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,200,256)(H,198,240,257)(H,199,241,262)(H,219,243,258)(H,220,244,259)(H,221,245,260)(H,222,246,261)(H3,164,201,210,247)(H3,165,202,211,248)(H3,166,203,212,249)(H3,167,204,213,250)(H3,168,205,214,251)(H3,169,206,215,252)(H3,170,207,216,253)(H3,171,208,217,254)(H3,172,209,218,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,113+,115-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/an/a 1.00E+3n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29383
PNG
(proline scaffold, 32)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C18H27N3O2S/c19-16(13-6-2-1-3-7-13)18(23)21-10-4-9-15(21)17(22)20-12-14-8-5-11-24-14/h5,8,11,13,15-16H,1-4,6-7,9-10,12,19H2,(H,20,22)/t15-,16+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
Article
PubMed
n/an/a 4.20E+3 1.10E+3n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350700
PNG
(CHEMBL1814823)
Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)O[C@H](CO)n4ccc(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C158H215N73O84P14S/c1-59-26-219(155(254)213-129(59)238)96-15-69(82(294-96)39-278-316(168,258)273-33-64(289-107(30-232)217-11-9-93(235)192-153(217)252)35-276-319(171,261)306-74-21-102(226-53-185-114-123(226)198-146(162)207-136(114)245)299-87(74)44-284-322(174,264)304-68-19-100(224-51-183-112-121(224)196-144(160)205-134(112)243)293-81(68)37-272-109(237)8-6-5-7-92-110-66(49-330-92)191-152(251)194-110)305-318(170,260)275-32-63-13-79(142(291-63)231-58-190-119-128(231)203-151(167)212-141(119)250)315-329(181,271)288-48-91-75(22-103(303-91)227-54-186-115-124(227)199-147(163)208-137(115)246)307-320(172,262)277-36-65(290-108(31-233)218-12-10-94(236)193-154(218)253)34-274-317(169,259)279-40-83-73(20-101(298-83)225-52-184-113-122(225)197-145(161)206-135(113)244)312-326(178,268)282-42-85-72(18-99(296-85)222-29-62(4)132(241)216-158(222)257)310-325(177,267)286-46-89-78(25-106(301-89)230-57-189-118-127(230)202-150(166)211-140(118)249)314-328(180,270)287-47-90-77(24-105(302-90)229-56-188-117-126(229)201-149(165)210-139(117)248)313-327(179,269)283-43-86-70(16-97(297-86)220-27-60(2)130(239)214-156(220)255)308-323(175,265)281-41-84-71(17-98(295-84)221-28-61(3)131(240)215-157(221)256)309-324(176,266)285-45-88-76(23-104(300-88)228-55-187-116-125(228)200-148(164)209-138(116)247)311-321(173,263)280-38-80-67(234)14-95(292-80)223-50-182-111-120(223)195-143(159)204-133(111)242/h9-12,26-29,50-58,63-92,95-108,110,142,232-234H,5-8,13-25,30-49H2,1-4H3,(H2,168,258)(H2,169,259)(H2,170,260)(H2,171,261)(H2,172,262)(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,191,194,251)(H,192,235,252)(H,193,236,253)(H,213,238,254)(H,214,239,255)(H,215,240,256)(H,216,241,257)(H3,159,195,204,242)(H3,160,196,205,243)(H3,161,197,206,244)(H3,162,198,207,245)(H3,163,199,208,246)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)/t63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,110-,142+,316?,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?/m0/s1
PDB
MMDB

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Article
PubMed
n/an/an/a 1.30E+3n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350702
PNG
(CHEMBL1814824)
Show SMILES Cc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](OP(N)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(N)(=O)OC[C@@H]2C[C@@H](OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H](COP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(N)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)O[C@H](CO)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CO)n3ccc(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)[C@@H](O2)n2cnc3c2nc(N)[nH]c3=O)n2cc(C)c(=O)[nH]c2=O)[C@@H](COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COP(N)(=O)O[C@H]2C[C@@H](O[C@@H]2COC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)n2cnc3c2nc(N)[nH]c3=O)n2cnc3c2nc(N)[nH]c3=O)O1
Show InChI InChI=1S/C158H217N73O85P14S/c1-60-26-219(155(255)214-130(60)240)97-16-71(84(297-97)42-285-329(180,271)315-79-25-106(231-63(4)13-95(238)194-158(231)258)305-91(79)49-289-328(179,270)314-78-24-105(228-57-188-118-127(228)202-149(165)211-139(118)249)302-88(78)45-286-323(174,265)306-70-19-100(223-52-183-113-122(223)197-144(160)206-134(113)244)296-82(70)39-273-110(239)8-6-5-7-92-111-68(50-331-92)191-152(252)195-111)307-320(171,262)279-32-64-14-80(142(294-64)230-59-190-120-129(230)204-151(167)213-141(120)251)316-330(181,272)290-48-90-75(21-102(304-90)225-54-185-115-124(225)199-146(162)208-136(115)246)308-321(172,263)280-38-67(292-108(30-233)218-12-10-94(237)193-154(218)254)37-277-318(169,260)276-36-66(293-109(31-234)229-58-189-119-128(229)203-150(166)212-140(119)250)35-275-317(168,259)274-33-65(291-107(29-232)217-11-9-93(236)192-153(217)253)34-278-319(170,261)281-41-83-74(20-101(300-83)224-53-184-114-123(224)198-145(161)207-135(114)245)312-327(178,269)288-47-89-77(23-104(303-89)227-56-187-117-126(227)201-148(164)210-138(117)248)313-326(177,268)284-44-86-72(17-98(299-86)220-27-61(2)131(241)215-156(220)256)309-324(175,266)283-43-85-73(18-99(298-85)221-28-62(3)132(242)216-157(221)257)310-325(176,267)287-46-87-76(22-103(301-87)226-55-186-116-125(226)200-147(163)209-137(116)247)311-322(173,264)282-40-81-69(235)15-96(295-81)222-51-182-112-121(222)196-143(159)205-133(112)243/h9-13,26-28,51-59,64-92,96-109,111,142,232-235H,5-8,14-25,29-50H2,1-4H3,(H2,168,259)(H2,169,260)(H2,170,261)(H2,171,262)(H2,172,263)(H2,173,264)(H2,174,265)(H2,175,266)(H2,176,267)(H2,177,268)(H2,178,269)(H2,179,270)(H2,180,271)(H2,181,272)(H2,191,195,252)(H,192,236,253)(H,193,237,254)(H,194,238,258)(H,214,240,255)(H,215,241,256)(H,216,242,257)(H3,159,196,205,243)(H3,160,197,206,244)(H3,161,198,207,245)(H3,162,199,208,246)(H3,163,200,209,247)(H3,164,201,210,248)(H3,165,202,211,249)(H3,166,203,212,250)(H3,167,204,213,251)/t64-,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92-,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,111-,142+,317?,318?,319?,320?,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?/m0/s1
PDB
MMDB

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PubMed
n/an/an/a 1.50E+3n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50350696
PNG
(CHEMBL1814819)
Show SMILES Cc1cn([C@H]2C[C@H](OP(N)(=O)OC[C@@H]3C[C@@H](OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4OP(N)(=O)OC[C@H]4O[C@H](C[C@@H]4O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)n4cc(C)c(=O)[nH]c4=O)n4cnc5c4nc(N)[nH]c5=O)[C@@H](O3)n3cnc4c3nc(N)[nH]c4=O)[C@@H](COP(N)(=O)OC[C@@H](COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COP(N)(=O)O[C@H]3C[C@@H](O[C@@H]3COC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@H]34)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)O[C@H](CN3CCNCC3)n3ccc(=O)[nH]c3=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C163H223N75O82P14S/c1-62-30-225(159(258)218-133(62)242)100-18-72(86(297-100)41-281-321(173,263)278-37-68(293-112(35-223-14-11-187-12-15-223)224-13-10-98(240)198-158(224)257)38-280-323(175,265)310-77-24-106(232-55-190-117-126(232)202-150(166)211-140(117)249)302-91(77)46-287-325(177,267)308-71-23-105(231-54-189-116-125(231)201-149(165)210-139(116)248)296-85(71)39-277-113(241)9-7-6-8-97-114-69(52-335-97)197-157(256)199-114)309-322(174,264)279-36-67-16-83(147(294-67)238-61-196-123-132(238)208-156(172)217-146(123)255)320-334(186,276)292-51-96-82(29-111(307-96)237-60-195-122-131(237)207-155(171)216-145(122)254)319-332(184,274)286-45-90-76(22-104(301-90)229-34-66(5)137(246)222-163(229)262)314-328(180,270)289-48-93-79(26-108(304-93)234-57-192-119-128(234)204-152(168)213-142(119)251)316-330(182,272)285-44-89-75(21-103(300-89)228-33-65(4)136(245)221-162(228)261)313-329(181,271)290-49-94-81(28-110(305-94)236-59-194-121-130(236)206-154(170)215-144(121)253)318-333(185,275)291-50-95-80(27-109(306-95)235-58-193-120-129(235)205-153(169)214-143(120)252)317-331(183,273)284-43-88-73(19-101(299-88)226-31-63(2)134(243)219-160(226)259)311-326(178,268)283-42-87-74(20-102(298-87)227-32-64(3)135(244)220-161(227)260)312-327(179,269)288-47-92-78(25-107(303-92)233-56-191-118-127(233)203-151(167)212-141(118)250)315-324(176,266)282-40-84-70(239)17-99(295-84)230-53-188-115-124(230)200-148(164)209-138(115)247/h10,13,30-34,53-61,67-97,99-112,114,147,187,239H,6-9,11-12,14-29,35-52H2,1-5H3,(H2,173,263)(H2,174,264)(H2,175,265)(H2,176,266)(H2,177,267)(H2,178,268)(H2,179,269)(H2,180,270)(H2,181,271)(H2,182,272)(H2,183,273)(H2,184,274)(H2,185,275)(H2,186,276)(H2,197,199,256)(H,198,240,257)(H,218,242,258)(H,219,243,259)(H,220,244,260)(H,221,245,261)(H,222,246,262)(H3,164,200,209,247)(H3,165,201,210,248)(H3,166,202,211,249)(H3,167,203,212,250)(H3,168,204,213,251)(H3,169,205,214,252)(H3,170,206,215,253)(H3,171,207,216,254)(H3,172,208,217,255)/t67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97-,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,114-,147+,321?,322?,323?,324?,325?,326?,327?,328?,329?,330?,331?,332?,333?,334?/m0/s1
PDB
MMDB

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n/an/an/a 1.60E+3n/an/an/an/an/a



University of Southern Denmark

Curated by ChEMBL


Assay Description
Binding affinity to thrombin at 37 degC by isothermal titration calorimetry


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29375
PNG
(proline scaffold, 24)
Show SMILES N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C19H22ClN3O2S/c20-14-7-5-13(6-8-14)11-16(21)19(25)23-9-1-4-17(23)18(24)22-12-15-3-2-10-26-15/h2-3,5-8,10,16-17H,1,4,9,11-12,21H2,(H,22,24)/t16-,17+/m1/s1
PDB
MMDB

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UniChem

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Article
PubMed
n/an/a 1.30E+4 2.20E+3n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29377
PNG
(proline scaffold, 26)
Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H29N3O2/c1-2-15-25-22(27)19-14-9-16-26(19)23(28)21(24)20(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19-21H,2,9,14-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
PDB
MMDB

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KEGG

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PDB
Article
PubMed
n/an/a 1.80E+4 3.10E+3n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin & trypsin


(Homo sapiens (human))
BDBM29378
PNG
(proline scaffold, 27)
Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H29N3O3/c1-29-16-14-25-22(27)19-13-8-15-26(19)23(28)21(24)20(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-7,9-12,19-21H,8,13-16,24H2,1H3,(H,25,27)/t19-,21+/m0/s1
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MMDB

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PubMed
n/an/a 8.90E+4 6.80E+3n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29385
PNG
(proline scaffold, 34)
Show SMILES N[C@H](C1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1
Show InChI InChI=1S/C20H35N3O2/c21-18(16-10-5-2-6-11-16)20(25)23-13-7-12-17(23)19(24)22-14-15-8-3-1-4-9-15/h15-18H,1-14,21H2,(H,22,24)/t17-,18+/m0/s1
PDB
MMDB

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PubMed
n/an/a 2.00E+4 9.00E+3n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29367
PNG
(proline scaffold, 16)
Show SMILES OC1(CC(=O)N2CCC[C@H]2C(=O)NCc2cccs2)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C25H24N2O3S/c28-23(27-13-5-12-22(27)24(29)26-16-17-7-6-14-31-17)15-25(30)20-10-3-1-8-18(20)19-9-2-4-11-21(19)25/h1-4,6-11,14,22,30H,5,12-13,15-16H2,(H,26,29)/t22-/m0/s1
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n/an/a 4.90E+4 2.30E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29381
PNG
(proline scaffold, 30)
Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C16H29N3O2/c1-2-10-18-15(20)13-9-6-11-19(13)16(21)14(17)12-7-4-3-5-8-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1
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n/an/a 1.20E+5 2.70E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29359
PNG
(proline scaffold, 8)
Show SMILES O=C(CC(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C25H26N2O2S/c28-24(17-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20)27-15-7-14-23(27)25(29)26-18-21-13-8-16-30-21/h1-6,8-13,16,22-23H,7,14-15,17-18H2,(H,26,29)/t23-/m0/s1
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n/an/a 1.20E+5 3.40E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29386
PNG
(proline scaffold, 35)
Show SMILES CNC(=O)[C@@H]1CCCN1C(=O)[C@H](NS(=O)(=O)Cc1ccccc1)C1CCCCC1
Show InChI InChI=1S/C21H31N3O4S/c1-22-20(25)18-13-8-14-24(18)21(26)19(17-11-6-3-7-12-17)23-29(27,28)15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19,23H,3,6-8,11-15H2,1H3,(H,22,25)/t18-,19+/m0/s1
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n/an/a 1.70E+5 3.50E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29376
PNG
(proline scaffold, 25)
Show SMILES CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H25N3O2/c1-23-20(25)17-13-8-14-24(17)21(26)19(22)18(15-9-4-2-5-10-15)16-11-6-3-7-12-16/h2-7,9-12,17-19H,8,13-14,22H2,1H3,(H,23,25)/t17-,19+/m0/s1
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n/an/a 2.30E+5 3.80E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29373
PNG
(proline scaffold, 22)
Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H24ClN3O2/c1-2-9-20-16(22)15-4-3-10-21(15)17(23)14(19)11-12-5-7-13(18)8-6-12/h5-8,14-15H,2-4,9-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
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n/an/a 2.10E+5 4.50E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29384
PNG
(proline scaffold, 33)
Show SMILES CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C17H31N3O2/c1-12(2)11-19-16(21)14-9-6-10-20(14)17(22)15(18)13-7-4-3-5-8-13/h12-15H,3-11,18H2,1-2H3,(H,19,21)/t14-,15+/m0/s1
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n/an/a 2.30E+5 4.90E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50092660
PNG
(4-Amino-benzamidine | 4-aminobenzamidine | CHEMBL1...)
Show SMILES NC(=N)c1ccc(N)cc1
Show InChI InChI=1S/C7H9N3/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H3,9,10)
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n/an/an/a 7.80E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human alpha thrombin by Biocore A100 assay


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50387180
PNG
(CHEMBL2047998)
Show SMILES CCOC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H14N4O3S/c1-2-19-10(18)6-16-8-4-3-7(17)5-9(8)20-12(16)15-11(13)14/h3-5,17H,2,6H2,1H3,(H3,13,14)/b15-12+
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n/an/an/a 9.50E+4n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human alpha thrombin by Biocore A100 assay


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29365
PNG
(proline scaffold, 14)
Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)CC1(O)c2ccccc2-c2ccccc12
Show InChI InChI=1S/C23H26N2O3/c1-2-13-24-22(27)20-12-7-14-25(20)21(26)15-23(28)18-10-5-3-8-16(18)17-9-4-6-11-19(17)23/h3-6,8-11,20,28H,2,7,12-15H2,1H3,(H,24,27)/t20-/m0/s1
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n/an/a 3.80E+5 9.90E+4n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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n/an/an/a 1.07E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29382
PNG
(proline scaffold, 31)
Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
Show InChI InChI=1S/C16H29N3O3/c1-22-11-9-18-15(20)13-8-5-10-19(13)16(21)14(17)12-6-3-2-4-7-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1
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n/an/a>4.00E+5 1.10E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29374
PNG
(proline scaffold, 23)
Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C17H24ClN3O3/c1-24-10-8-20-16(22)15-3-2-9-21(15)17(23)14(19)11-12-4-6-13(18)7-5-12/h4-7,14-15H,2-3,8-11,19H2,1H3,(H,20,22)/t14-,15+/m1/s1
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n/an/a>4.00E+5 1.40E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50387181
PNG
(CHEMBL2047999)
Show SMILES CCNC(=O)Cn1c2ccc(O)cc2s\c1=N\C(N)=N
Show InChI InChI=1S/C12H15N5O2S/c1-2-15-10(19)6-17-8-4-3-7(18)5-9(8)20-12(17)16-11(13)14/h3-5,18H,2,6H2,1H3,(H3,13,14)(H,15,19)/b16-12+
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n/an/an/a 1.45E+5n/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Binding affinity to human alpha thrombin by Biocore A100 assay


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50037981
PNG
(CHEMBL103102 | CHEMBL216318 | Piperidine-1-carboxa...)
Show SMILES NC(=N)N1CCCCC1
Show InChI InChI=1S/C6H13N3/c7-6(8)9-4-2-1-3-5-9/h1-5H2,(H3,7,8)
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n/an/an/a 1.97E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29371
PNG
(proline scaffold, 20)
Show SMILES O=C(Cc1ccc2OCOc2c1)N1CCC[C@H]1C(=O)NCc1cccs1
Show InChI InChI=1S/C19H20N2O4S/c22-18(10-13-5-6-16-17(9-13)25-12-24-16)21-7-1-4-15(21)19(23)20-11-14-3-2-8-26-14/h2-3,5-6,8-9,15H,1,4,7,10-12H2,(H,20,23)/t15-/m0/s1
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n/an/a>4.00E+5 2.50E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29357
PNG
(proline scaffold, 6)
Show SMILES CCCNC(=O)[C@@H]1CCCN1C(=O)CC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C23H28N2O2/c1-2-15-24-23(27)21-14-9-16-25(21)22(26)17-20(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-8,10-13,20-21H,2,9,14-17H2,1H3,(H,24,27)/t21-/m0/s1
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n/an/a>4.00E+5 2.70E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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n/an/an/a 3.55E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50038002
PNG
(Benzamidine (Protonated) | CHEMBL20936 | CHEMBL537...)
Show SMILES NC(=N)c1ccccc1
Show InChI InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
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n/an/an/a 4.55E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50115490
PNG
(CHEMBL3608990)
Show SMILES NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
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n/an/an/a 4.75E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by direct isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM50115490
PNG
(CHEMBL3608990)
Show SMILES NC(=O)c1ccc(Cl)s1
Show InChI InChI=1S/C5H4ClNOS/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H2,7,8)
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n/an/an/a 5.07E+5n/an/an/an/an/a



Philipps-University Marburg

Curated by ChEMBL


Assay Description
Binding affinity to thrombin (unknown origin) by displacement titration based isothermal titration colorimetry


J Med Chem 58: 6960-71 (2015)

More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29372
PNG
(proline scaffold, 21)
Show SMILES CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1
Show InChI InChI=1S/C15H20ClN3O2/c1-18-14(20)13-3-2-8-19(13)15(21)12(17)9-10-4-6-11(16)7-5-10/h4-7,12-13H,2-3,8-9,17H2,1H3,(H,18,20)/t12-,13+/m1/s1
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n/an/a>4.00E+5 5.50E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
Thrombin & trypsin


(Homo sapiens (human))
BDBM29354
PNG
(proline scaffold, 3)
Show SMILES COCCNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(Cl)cc1
Show InChI InChI=1S/C17H23ClN2O3/c1-23-12-10-19-17(22)15-3-2-11-20(15)16(21)9-6-13-4-7-14(18)8-5-13/h4-5,7-8,15H,2-3,6,9-12H2,1H3,(H,19,22)/t15-/m0/s1
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Article
PubMed
n/an/a>4.00E+5 6.20E+5n/an/an/a7.437



University of Kalmar



Assay Description
SPR experiments where performed with a Biacore A100 using Series S sensor chip CM5 (GE Healthcare Bio-Sciences AB, Uppsala, Sweden). The proteins wer...


Citation and Details
More data for this
Ligand-Target Pair
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