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BDBM50350699 CHEMBL1814822

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

InChI Key: InChIKey=OVVHFWMXYNUCMA-VCBIFIQENA-N

Data: 1 Kd

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50350699   
Target/Host
(Institution)
LigandTarget/Host
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 and coagulation factor X


(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=1/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?/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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


Bioorg Med Chem 19: 4739-45 (2011)


Article DOI: 10.1016/j.bmc.2011.06.087
BindingDB Entry DOI: 10.7270/Q2V988G3
More data for this
Ligand-Target Pair