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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Cholecystokinin B' and Ligand = 'BDBM81963'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cholecystokinin B


(GUINEA PIG)
BDBM81963
PNG
(CAS_9011-97-6 | CCK | CCK33 | CHOLECYSTOKININ)
Show SMILES CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CCCCN)C(C)CC)C(C)C)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O)c1ccc(OS(O)(=O)=O)cc1
Show InChI InChI=1S/C166H261N51O52S4/c1-15-84(9)130(159(261)211-116(78-220)154(256)206-110(68-125(227)228)150(252)191-97(38-27-54-182-165(176)177)139(241)205-112(70-127(231)232)152(254)215-132(88-42-44-91(45-43-88)269-273(266,267)268)161(263)197-100(48-58-270-12)135(237)185-75-124(226)190-106(64-89-72-184-94-35-21-20-33-92(89)94)146(248)195-101(49-59-271-13)141(243)204-111(69-126(229)230)151(253)198-103(133(173)235)63-87-31-18-17-19-32-87)213-143(245)98(39-28-55-183-166(178)179)192-147(249)107(65-90-73-180-80-187-90)201-153(255)115(77-219)210-157(259)119-41-30-57-217(119)163(265)113(71-128(233)234)207-145(247)105(62-82(5)6)200-149(251)109(67-122(172)224)203-140(242)99(46-47-120(170)222)193-144(246)104(61-81(3)4)199-148(250)108(66-121(171)223)202-138(240)96(36-23-25-52-168)196-158(260)129(83(7)8)212-160(262)131(85(10)16-2)214-155(257)117(79-221)208-142(244)102(50-60-272-14)194-137(239)95(37-26-53-181-164(174)175)189-123(225)74-186-136(238)114(76-218)209-156(258)118-40-29-56-216(118)162(264)86(11)188-134(236)93(169)34-22-24-51-167/h17-21,31-33,35,42-45,72-73,80-86,93,95-119,129-132,184,218-221H,15-16,22-30,34,36-41,46-71,74-79,167-169H2,1-14H3,(H2,170,222)(H2,171,223)(H2,172,224)(H2,173,235)(H,180,187)(H,185,237)(H,186,238)(H,188,236)(H,189,225)(H,190,226)(H,191,252)(H,192,249)(H,193,246)(H,194,239)(H,195,248)(H,196,260)(H,197,263)(H,198,253)(H,199,250)(H,200,251)(H,201,255)(H,202,240)(H,203,242)(H,204,243)(H,205,241)(H,206,256)(H,207,247)(H,208,244)(H,209,258)(H,210,259)(H,211,261)(H,212,262)(H,213,245)(H,214,257)(H,215,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,174,175,181)(H4,176,177,182)(H4,178,179,183)(H,266,267,268)
Reactome pathway
KEGG

UniProtKB/SwissProt

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KEGG
PC cid
PC sid
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Similars

PubMed
0.0500n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Eur J Pharmacol 162: 273-80 (1989)


BindingDB Entry DOI: 10.7270/Q2QF8RB7
More data for this
Ligand-Target Pair
Cholecystokinin B


(GUINEA PIG)
BDBM81963
PNG
(CAS_9011-97-6 | CCK | CCK33 | CHOLECYSTOKININ)
Show SMILES CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CCCCN)C(C)CC)C(C)C)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O)c1ccc(OS(O)(=O)=O)cc1
Show InChI InChI=1S/C166H261N51O52S4/c1-15-84(9)130(159(261)211-116(78-220)154(256)206-110(68-125(227)228)150(252)191-97(38-27-54-182-165(176)177)139(241)205-112(70-127(231)232)152(254)215-132(88-42-44-91(45-43-88)269-273(266,267)268)161(263)197-100(48-58-270-12)135(237)185-75-124(226)190-106(64-89-72-184-94-35-21-20-33-92(89)94)146(248)195-101(49-59-271-13)141(243)204-111(69-126(229)230)151(253)198-103(133(173)235)63-87-31-18-17-19-32-87)213-143(245)98(39-28-55-183-166(178)179)192-147(249)107(65-90-73-180-80-187-90)201-153(255)115(77-219)210-157(259)119-41-30-57-217(119)163(265)113(71-128(233)234)207-145(247)105(62-82(5)6)200-149(251)109(67-122(172)224)203-140(242)99(46-47-120(170)222)193-144(246)104(61-81(3)4)199-148(250)108(66-121(171)223)202-138(240)96(36-23-25-52-168)196-158(260)129(83(7)8)212-160(262)131(85(10)16-2)214-155(257)117(79-221)208-142(244)102(50-60-272-14)194-137(239)95(37-26-53-181-164(174)175)189-123(225)74-186-136(238)114(76-218)209-156(258)118-40-29-56-216(118)162(264)86(11)188-134(236)93(169)34-22-24-51-167/h17-21,31-33,35,42-45,72-73,80-86,93,95-119,129-132,184,218-221H,15-16,22-30,34,36-41,46-71,74-79,167-169H2,1-14H3,(H2,170,222)(H2,171,223)(H2,172,224)(H2,173,235)(H,180,187)(H,185,237)(H,186,238)(H,188,236)(H,189,225)(H,190,226)(H,191,252)(H,192,249)(H,193,246)(H,194,239)(H,195,248)(H,196,260)(H,197,263)(H,198,253)(H,199,250)(H,200,251)(H,201,255)(H,202,240)(H,203,242)(H,204,243)(H,205,241)(H,206,256)(H,207,247)(H,208,244)(H,209,258)(H,210,259)(H,211,261)(H,212,262)(H,213,245)(H,214,257)(H,215,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,174,175,181)(H4,176,177,182)(H4,178,179,183)(H,266,267,268)
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
KEGG
PC cid
PC sid
UniChem

Similars

PubMed
0.620n/an/an/an/an/an/an/an/a



Sanofi Recherche

Curated by PDSP Ki Database




Eur J Pharmacol 232: 13-9 (1993)


BindingDB Entry DOI: 10.7270/Q2P26WN2
More data for this
Ligand-Target Pair
Cholecystokinin B


(GUINEA PIG)
BDBM81963
PNG
(CAS_9011-97-6 | CCK | CCK33 | CHOLECYSTOKININ)
Show SMILES CCC(C)C(NC(=O)C(CCCNC(N)=N)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(CC(O)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC(=O)C(NC(=O)C(NC(=O)C(CO)NC(=O)C(CCSC)NC(=O)C(CCCNC(N)=N)NC(=O)CNC(=O)C(CO)NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(N)CCCCN)C(C)CC)C(C)C)C(=O)NC(CO)C(=O)NC(CC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(O)=O)C(=O)NC(C(=O)NC(CCSC)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(O)=O)C(=O)NC(Cc1ccccc1)C(N)=O)c1ccc(OS(O)(=O)=O)cc1
Show InChI InChI=1S/C166H261N51O52S4/c1-15-84(9)130(159(261)211-116(78-220)154(256)206-110(68-125(227)228)150(252)191-97(38-27-54-182-165(176)177)139(241)205-112(70-127(231)232)152(254)215-132(88-42-44-91(45-43-88)269-273(266,267)268)161(263)197-100(48-58-270-12)135(237)185-75-124(226)190-106(64-89-72-184-94-35-21-20-33-92(89)94)146(248)195-101(49-59-271-13)141(243)204-111(69-126(229)230)151(253)198-103(133(173)235)63-87-31-18-17-19-32-87)213-143(245)98(39-28-55-183-166(178)179)192-147(249)107(65-90-73-180-80-187-90)201-153(255)115(77-219)210-157(259)119-41-30-57-217(119)163(265)113(71-128(233)234)207-145(247)105(62-82(5)6)200-149(251)109(67-122(172)224)203-140(242)99(46-47-120(170)222)193-144(246)104(61-81(3)4)199-148(250)108(66-121(171)223)202-138(240)96(36-23-25-52-168)196-158(260)129(83(7)8)212-160(262)131(85(10)16-2)214-155(257)117(79-221)208-142(244)102(50-60-272-14)194-137(239)95(37-26-53-181-164(174)175)189-123(225)74-186-136(238)114(76-218)209-156(258)118-40-29-56-216(118)162(264)86(11)188-134(236)93(169)34-22-24-51-167/h17-21,31-33,35,42-45,72-73,80-86,93,95-119,129-132,184,218-221H,15-16,22-30,34,36-41,46-71,74-79,167-169H2,1-14H3,(H2,170,222)(H2,171,223)(H2,172,224)(H2,173,235)(H,180,187)(H,185,237)(H,186,238)(H,188,236)(H,189,225)(H,190,226)(H,191,252)(H,192,249)(H,193,246)(H,194,239)(H,195,248)(H,196,260)(H,197,263)(H,198,253)(H,199,250)(H,200,251)(H,201,255)(H,202,240)(H,203,242)(H,204,243)(H,205,241)(H,206,256)(H,207,247)(H,208,244)(H,209,258)(H,210,259)(H,211,261)(H,212,262)(H,213,245)(H,214,257)(H,215,254)(H,227,228)(H,229,230)(H,231,232)(H,233,234)(H4,174,175,181)(H4,176,177,182)(H4,178,179,183)(H,266,267,268)
Reactome pathway
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KEGG
PC cid
PC sid
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Similars

PubMed
0.900n/an/an/an/an/an/an/an/a



Merck Sharp & Dohme Research Laboratories

Curated by PDSP Ki Database




Eur J Pharmacol 162: 273-80 (1989)


BindingDB Entry DOI: 10.7270/Q2QF8RB7
More data for this
Ligand-Target Pair