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Compile Data Set for Download or QSAR

Found 2238 hits with Last Name = 'doherty' and Initial = 'am'   
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
Endothelin receptor


(RAT)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0100n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50368606
PNG
(SARAFOTOXIN S6B | Sarafotoxin S6B)
Show SMILES [H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(146)147)129-109(169)89(56(7)139)137-95(155)69(33-36-172-8)122-100(160)74(42-84(144)145)127-92(152)66(119-104(79)164)24-16-18-35-112/h10-14,19-22,25-28,45-46,52-56,63,65-81,87-89,116,138-140H,9,15-18,23-24,29-44,47-51,111-113H2,1-8H3,(H2,114,141)(H,115,117)(H,118,161)(H,119,164)(H,120,151)(H,121,159)(H,122,160)(H,123,165)(H,124,156)(H,125,157)(H,126,166)(H,127,152)(H,128,153)(H,129,169)(H,130,168)(H,131,150)(H,132,154)(H,133,158)(H,134,163)(H,135,162)(H,136,167)(H,137,155)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,170,171)/t55-,56+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.0120n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50368606
PNG
(SARAFOTOXIN S6B | Sarafotoxin S6B)
Show SMILES [H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(146)147)129-109(169)89(56(7)139)137-95(155)69(33-36-172-8)122-100(160)74(42-84(144)145)127-92(152)66(119-104(79)164)24-16-18-35-112/h10-14,19-22,25-28,45-46,52-56,63,65-81,87-89,116,138-140H,9,15-18,23-24,29-44,47-51,111-113H2,1-8H3,(H2,114,141)(H,115,117)(H,118,161)(H,119,164)(H,120,151)(H,121,159)(H,122,160)(H,123,165)(H,124,156)(H,125,157)(H,126,166)(H,127,152)(H,128,153)(H,129,169)(H,130,168)(H,131,150)(H,132,154)(H,133,158)(H,134,163)(H,135,162)(H,136,167)(H,137,155)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,170,171)/t55-,56+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
PubMed
0.0130n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin B receptor in the rat cerebellum


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0150n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin B receptor in the rat cerebellum


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50368605
PNG
(CHEMBL1790178)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53+,55-,56-,57-,58+,59-,60-,61-,62+,63+,64-,65+,66-,67-,68+,69-,70-,79-,80-,81+,82-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
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Purchase

CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0160n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50368607
PNG
(CHEMBL1790180)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C122H170N26O33S4/c1-11-63(7)98(118(176)140-90(122(180)181)50-71-54-127-78-25-17-16-24-76(71)78)146-119(177)99(64(8)12-2)145-113(171)89(53-96(158)159)138-107(165)83(46-61(3)4)133-110(168)87(51-72-55-126-60-128-72)136-114(172)91-57-183-182-56-77(125)102(160)147-100(65(9)149)121(179)143-92-58-184-185-59-93(116(174)144-97(62(5)6)117(175)139-85(49-70-32-39-75(153)40-33-70)108(166)134-84(109(167)142-91)48-69-30-37-74(152)38-31-69)141-106(164)82(42-43-94(154)155)131-103(161)79(26-18-20-44-123)130-111(169)88(52-95(156)157)137-104(162)80(27-19-21-45-124)129-105(163)81(41-34-67-28-35-73(151)36-29-67)132-120(178)101(66(10)150)148-112(170)86(135-115(92)173)47-68-22-14-13-15-23-68/h13-17,22-25,28-33,35-40,54-55,60-66,77,79-93,97-101,127,149-153H,11-12,18-21,26-27,34,41-53,56-59,123-125H2,1-10H3,(H,126,128)(H,129,163)(H,130,169)(H,131,161)(H,132,178)(H,133,168)(H,134,166)(H,135,173)(H,136,172)(H,137,162)(H,138,165)(H,139,175)(H,140,176)(H,141,164)(H,142,167)(H,143,179)(H,144,174)(H,145,171)(H,146,177)(H,147,160)(H,148,170)(H,154,155)(H,156,157)(H,158,159)(H,180,181)/t63-,64-,65+,66-,77+,79-,80-,81+,82-,83-,84-,85+,86+,87-,88+,89-,90-,91-,92-,93+,97-,98-,99-,100+,101-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0210n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50368605
PNG
(CHEMBL1790178)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](CC(N)=O)NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C103H147N27O37S5/c1-10-46(6)80(100(163)123-67(103(166)167)30-50-37-109-54-19-15-14-18-52(50)54)128-99(162)79(45(4)5)127-95(158)66(36-78(144)145)120-85(148)55(20-23-71(105)133)112-90(153)61(31-51-38-108-43-110-51)117-97(160)69-40-170-169-39-53(104)83(146)129-81(47(7)131)102(165)126-70-42-172-171-41-68(96(159)115-59(28-44(2)3)88(151)118-62(32-72(106)134)91(154)116-60(89(152)125-69)29-49-16-12-11-13-17-49)124-86(149)57(22-25-75(138)139)111-84(147)56(21-24-74(136)137)113-94(157)65(35-77(142)143)122-101(164)82(48(8)132)130-87(150)58(26-27-168-9)114-93(156)64(34-76(140)141)121-92(155)63(33-73(107)135)119-98(70)161/h11-19,37-38,43-48,53,55-70,79-82,109,131-132H,10,20-36,39-42,104H2,1-9H3,(H2,105,133)(H2,106,134)(H2,107,135)(H,108,110)(H,111,147)(H,112,153)(H,113,157)(H,114,156)(H,115,159)(H,116,154)(H,117,160)(H,118,151)(H,119,161)(H,120,148)(H,121,155)(H,122,164)(H,123,163)(H,124,149)(H,125,152)(H,126,165)(H,127,158)(H,128,162)(H,129,146)(H,130,150)(H,136,137)(H,138,139)(H,140,141)(H,142,143)(H,144,145)(H,166,167)/t46-,47+,48+,53+,55-,56-,57-,58+,59-,60-,61-,62+,63+,64-,65+,66-,67-,68+,69-,70-,79-,80-,81+,82-/m0/s1
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UniProtKB/SwissProt

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CHEMBL
PC cid
PC sid
UniChem
PubMed
0.0230n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin B receptor in the rat hippocampus


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1
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0.0340n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
EDNRB


(RAT)
BDBM50368607
PNG
(CHEMBL1790180)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C122H170N26O33S4/c1-11-63(7)98(118(176)140-90(122(180)181)50-71-54-127-78-25-17-16-24-76(71)78)146-119(177)99(64(8)12-2)145-113(171)89(53-96(158)159)138-107(165)83(46-61(3)4)133-110(168)87(51-72-55-126-60-128-72)136-114(172)91-57-183-182-56-77(125)102(160)147-100(65(9)149)121(179)143-92-58-184-185-59-93(116(174)144-97(62(5)6)117(175)139-85(49-70-32-39-75(153)40-33-70)108(166)134-84(109(167)142-91)48-69-30-37-74(152)38-31-69)141-106(164)82(42-43-94(154)155)131-103(161)79(26-18-20-44-123)130-111(169)88(52-95(156)157)137-104(162)80(27-19-21-45-124)129-105(163)81(41-34-67-28-35-73(151)36-29-67)132-120(178)101(66(10)150)148-112(170)86(135-115(92)173)47-68-22-14-13-15-23-68/h13-17,22-25,28-33,35-40,54-55,60-66,77,79-93,97-101,127,149-153H,11-12,18-21,26-27,34,41-53,56-59,123-125H2,1-10H3,(H,126,128)(H,129,163)(H,130,169)(H,131,161)(H,132,178)(H,133,168)(H,134,166)(H,135,173)(H,136,172)(H,137,162)(H,138,165)(H,139,175)(H,140,176)(H,141,164)(H,142,167)(H,143,179)(H,144,174)(H,145,171)(H,146,177)(H,147,160)(H,148,170)(H,154,155)(H,156,157)(H,158,159)(H,180,181)/t63-,64-,65+,66-,77+,79-,80-,81+,82-,83-,84-,85+,86+,87-,88+,89-,90-,91-,92-,93+,97-,98-,99-,100+,101-/m0/s1
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0.0360n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin B receptor in the rat hippocampus


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50368606
PNG
(SARAFOTOXIN S6B | Sarafotoxin S6B)
Show SMILES [H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(146)147)129-109(169)89(56(7)139)137-95(155)69(33-36-172-8)122-100(160)74(42-84(144)145)127-92(152)66(119-104(79)164)24-16-18-35-112/h10-14,19-22,25-28,45-46,52-56,63,65-81,87-89,116,138-140H,9,15-18,23-24,29-44,47-51,111-113H2,1-8H3,(H2,114,141)(H,115,117)(H,118,161)(H,119,164)(H,120,151)(H,121,159)(H,122,160)(H,123,165)(H,124,156)(H,125,157)(H,126,166)(H,127,152)(H,128,153)(H,129,169)(H,130,168)(H,131,150)(H,132,154)(H,133,158)(H,134,163)(H,135,162)(H,136,167)(H,137,155)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,170,171)/t55-,56+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/m0/s1
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0.0870n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072528
PNG
((6S,8aS)-2-[3-(3,4-Dichloro-phenyl)-propionyl]-4-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc(Cl)c(Cl)c1)C(=O)c1nccs1
Show InChI InChI=1S/C26H31Cl2N7O4S/c27-17-6-3-15(12-18(17)28)4-8-21(36)34-13-16-5-7-20(35(16)22(37)14-34)24(39)33-19(2-1-9-32-26(29)30)23(38)25-31-10-11-40-25/h3,6,10-12,16,19-20H,1-2,4-5,7-9,13-14H2,(H,33,39)(H4,29,30,32)/t16-,19?,20-/m0/s1
PDB

UniProtKB/SwissProt

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0.106n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50000558
PNG
(CHEMBL437472 | ET-1 | Endothelin -1 | Endothelin 1...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H](CO)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](CO)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C109H159N25O32S5/c1-12-56(9)87(107(163)125-76(109(165)166)39-60-43-113-65-24-18-17-23-63(60)65)134-108(164)88(57(10)13-2)133-99(155)75(42-85(143)144)123-94(150)70(36-54(5)6)118-97(153)73(40-61-44-112-52-114-61)121-103(159)80-49-169-168-48-64(111)89(145)126-77(45-135)102(158)131-81-50-170-171-51-82(105(161)132-86(55(7)8)106(162)124-72(38-59-26-28-62(138)29-27-59)95(151)120-71(96(152)130-80)37-58-21-15-14-16-22-58)129-91(147)67(30-31-83(139)140)116-90(146)66(25-19-20-33-110)115-98(154)74(41-84(141)142)122-92(148)68(32-34-167-11)117-93(149)69(35-53(3)4)119-100(156)78(46-136)127-101(157)79(47-137)128-104(81)160/h14-18,21-24,26-29,43-44,52-57,64,66-82,86-88,113,135-138H,12-13,19-20,25,30-42,45-51,110-111H2,1-11H3,(H,112,114)(H,115,154)(H,116,146)(H,117,149)(H,118,153)(H,119,156)(H,120,151)(H,121,159)(H,122,148)(H,123,150)(H,124,162)(H,125,163)(H,126,145)(H,127,157)(H,128,160)(H,129,147)(H,130,152)(H,131,158)(H,132,161)(H,133,155)(H,134,164)(H,139,140)(H,141,142)(H,143,144)(H,165,166)/t56-,57-,64+,66-,67-,68-,69+,70-,71-,72+,73-,74+,75-,76-,77+,78-,79+,80-,81-,82+,86-,87-,88-/m0/s1
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0.110n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin A receptor in the rat aorta


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50368606
PNG
(SARAFOTOXIN S6B | Sarafotoxin S6B)
Show SMILES [H][C@]12CSSC[C@]([H])(NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSSC[C@@H](N)C(=O)N[C@@H](CO)C(=O)N2)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r|
Show InChI InChI=1S/C110H159N27O34S5/c1-9-55(6)88(108(168)130-77(110(170)171)40-59-45-116-64-22-14-13-21-62(59)64)136-107(167)87(54(4)5)135-102(162)76(44-86(148)149)128-93(153)67(29-31-82(114)141)121-99(159)73(41-60-46-115-52-117-60)126-106(166)81-49-174-173-48-63(113)90(150)131-78(47-138)103(163)134-79-50-175-176-51-80(105(165)123-70(37-53(2)3)96(156)124-72(39-58-25-27-61(140)28-26-58)97(157)125-71(98(158)133-81)38-57-19-11-10-12-20-57)132-94(154)68(30-32-83(142)143)120-91(151)65(23-15-17-34-111)118-101(161)75(43-85(146)147)129-109(169)89(56(7)139)137-95(155)69(33-36-172-8)122-100(160)74(42-84(144)145)127-92(152)66(119-104(79)164)24-16-18-35-112/h10-14,19-22,25-28,45-46,52-56,63,65-81,87-89,116,138-140H,9,15-18,23-24,29-44,47-51,111-113H2,1-8H3,(H2,114,141)(H,115,117)(H,118,161)(H,119,164)(H,120,151)(H,121,159)(H,122,160)(H,123,165)(H,124,156)(H,125,157)(H,126,166)(H,127,152)(H,128,153)(H,129,169)(H,130,168)(H,131,150)(H,132,154)(H,133,158)(H,134,163)(H,135,162)(H,136,167)(H,137,155)(H,142,143)(H,144,145)(H,146,147)(H,148,149)(H,170,171)/t55-,56+,63+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,87-,88-,89-/m0/s1
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0.240n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin A receptor in the rat atrium


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072536
PNG
((6S,8aS)-2-(3-Naphthalen-1-yl-propionyl)-4-oxo-oct...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1cccc2ccccc12)C(=O)c1nccs1
Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-14-4-9-23(27(40)29-33-15-16-42-29)35-28(41)24-12-11-21-17-36(18-26(39)37(21)24)25(38)13-10-20-7-3-6-19-5-1-2-8-22(19)20/h1-3,5-8,15-16,21,23-24H,4,9-14,17-18H2,(H,35,41)(H4,31,32,34)/t21-,23?,24-/m0/s1
PDB

UniProtKB/SwissProt

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0.350n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072527
PNG
((6S,8aS)-4-Oxo-2-(3-p-tolyl-propionyl)-octahydro-p...)
Show SMILES Cc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1
Show InChI InChI=1S/C27H35N7O4S/c1-17-4-6-18(7-5-17)8-11-22(35)33-15-19-9-10-21(34(19)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-39-26/h4-7,13-14,19-21H,2-3,8-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072537
PNG
((6S,8aS)-2-[3-(4-Methoxy-phenyl)-propionyl]-4-oxo-...)
Show SMILES COc1ccc(CCC(=O)N2C[C@@H]3CC[C@H](N3C(=O)C2)C(=O)NC(CCCNC(N)=N)C(=O)c2nccs2)cc1
Show InChI InChI=1S/C27H35N7O5S/c1-39-19-8-4-17(5-9-19)6-11-22(35)33-15-18-7-10-21(34(18)23(36)16-33)25(38)32-20(3-2-12-31-27(28)29)24(37)26-30-13-14-40-26/h4-5,8-9,13-14,18,20-21H,2-3,6-7,10-12,15-16H2,1H3,(H,32,38)(H4,28,29,31)/t18-,20?,21-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072534
PNG
((6S,8aS)-2-(3-Naphthalen-2-yl-propionyl)-4-oxo-oct...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccc2ccccc2c1)C(=O)c1nccs1
Show InChI InChI=1S/C30H35N7O4S/c31-30(32)34-13-3-6-23(27(40)29-33-14-15-42-29)35-28(41)24-11-10-22-17-36(18-26(39)37(22)24)25(38)12-8-19-7-9-20-4-1-2-5-21(20)16-19/h1-2,4-5,7,9,14-16,22-24H,3,6,8,10-13,17-18H2,(H,35,41)(H4,31,32,34)/t22-,23?,24-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072524
PNG
((6S,8aS)-4-Oxo-2-[3-(2-trifluoromethyl-phenyl)-pro...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1C(F)(F)F)C(=O)c1nccs1
Show InChI InChI=1S/C27H32F3N7O4S/c28-27(29,30)18-5-2-1-4-16(18)7-10-21(38)36-14-17-8-9-20(37(17)22(39)15-36)24(41)35-19(6-3-11-34-26(31)32)23(40)25-33-12-13-42-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,35,41)(H4,31,32,34)/t17-,19?,20-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072532
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propionyl)-octahydro-py...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h1-3,5-6,13-14,18-20H,4,7-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1
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0.600n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072520
PNG
((6S,8aS)-2-[3-(2-Fluoro-phenyl)-propionyl]-4-oxo-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccc1F)C(=O)c1nccs1
Show InChI InChI=1S/C26H32FN7O4S/c27-18-5-2-1-4-16(18)7-10-21(35)33-14-17-8-9-20(34(17)22(36)15-33)24(38)32-19(6-3-11-31-26(28)29)23(37)25-30-12-13-39-25/h1-2,4-5,12-13,17,19-20H,3,6-11,14-15H2,(H,32,38)(H4,28,29,31)/t17-,19?,20-/m0/s1
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0.920n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072531
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(1H-indol-3-yl)-propiony...)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C28H35N9O4S/c29-19(12-16-13-34-20-5-2-1-4-18(16)20)27(41)36-14-17-7-8-22(37(17)23(38)15-36)25(40)35-21(6-3-9-33-28(30)31)24(39)26-32-10-11-42-26/h1-2,4-5,10-11,13,17,19,21-22,34H,3,6-9,12,14-15,29H2,(H,35,40)(H4,30,31,33)/t17-,19-,21?,22-/m0/s1
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0.960n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072533
PNG
((6S,8aS)-4-Oxo-2-(4-phenyl-butyryl)-octahydro-pyrr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C27H35N7O4S/c28-27(29)31-13-5-9-20(24(37)26-30-14-15-39-26)32-25(38)21-12-11-19-16-33(17-23(36)34(19)21)22(35)10-4-8-18-6-2-1-3-7-18/h1-3,6-7,14-15,19-21H,4-5,8-13,16-17H2,(H,32,38)(H4,28,29,31)/t19-,20?,21-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080924
PNG
(CHEMBL83260 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccccc3Cl)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-13-5-4-12-25(26)19-28-33(46)40(15-6-10-23-8-2-1-3-9-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-24-11-7-16-41(20-24)34(36)37/h1-5,8-9,12-14,17,24,27-28H,6-7,10-11,15-16,18-22H2,(H3,36,37)(H,39,43)/t24?,27-,28+/m0/s1
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1.20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
EDNRA


(RAT)
BDBM50368607
PNG
(CHEMBL1790180)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C122H170N26O33S4/c1-11-63(7)98(118(176)140-90(122(180)181)50-71-54-127-78-25-17-16-24-76(71)78)146-119(177)99(64(8)12-2)145-113(171)89(53-96(158)159)138-107(165)83(46-61(3)4)133-110(168)87(51-72-55-126-60-128-72)136-114(172)91-57-183-182-56-77(125)102(160)147-100(65(9)149)121(179)143-92-58-184-185-59-93(116(174)144-97(62(5)6)117(175)139-85(49-70-32-39-75(153)40-33-70)108(166)134-84(109(167)142-91)48-69-30-37-74(152)38-31-69)141-106(164)82(42-43-94(154)155)131-103(161)79(26-18-20-44-123)130-111(169)88(52-95(156)157)137-104(162)80(27-19-21-45-124)129-105(163)81(41-34-67-28-35-73(151)36-29-67)132-120(178)101(66(10)150)148-112(170)86(135-115(92)173)47-68-22-14-13-15-23-68/h13-17,22-25,28-33,35-40,54-55,60-66,77,79-93,97-101,127,149-153H,11-12,18-21,26-27,34,41-53,56-59,123-125H2,1-10H3,(H,126,128)(H,129,163)(H,130,169)(H,131,161)(H,132,178)(H,133,168)(H,134,166)(H,135,173)(H,136,172)(H,137,162)(H,138,165)(H,139,175)(H,140,176)(H,141,164)(H,142,167)(H,143,179)(H,144,174)(H,145,171)(H,146,177)(H,147,160)(H,148,170)(H,154,155)(H,156,157)(H,158,159)(H,180,181)/t63-,64-,65+,66-,77+,79-,80-,81+,82-,83-,84-,85+,86+,87-,88+,89-,90-,91-,92-,93+,97-,98-,99-,100+,101-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Compound was evaluated for the binding affinity to Endothelin A receptor in the rat aorta


J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072530
PNG
((6S,8aS)-4-Oxo-2-phenylacetyl-octahydro-pyrrolo[1,...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O4S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-37-24)30-23(36)19-9-8-17-14-31(15-21(34)32(17)19)20(33)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t17-,18?,19-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Endothelin receptor


(RAT)
BDBM50368607
PNG
(CHEMBL1790180)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@@H](N)C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CCc3ccc(O)cc3)NC(=O)[C@@H](NC(=O)[C@@H](Cc3ccccc3)NC2=O)[C@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
Show InChI InChI=1S/C122H170N26O33S4/c1-11-63(7)98(118(176)140-90(122(180)181)50-71-54-127-78-25-17-16-24-76(71)78)146-119(177)99(64(8)12-2)145-113(171)89(53-96(158)159)138-107(165)83(46-61(3)4)133-110(168)87(51-72-55-126-60-128-72)136-114(172)91-57-183-182-56-77(125)102(160)147-100(65(9)149)121(179)143-92-58-184-185-59-93(116(174)144-97(62(5)6)117(175)139-85(49-70-32-39-75(153)40-33-70)108(166)134-84(109(167)142-91)48-69-30-37-74(152)38-31-69)141-106(164)82(42-43-94(154)155)131-103(161)79(26-18-20-44-123)130-111(169)88(52-95(156)157)137-104(162)80(27-19-21-45-124)129-105(163)81(41-34-67-28-35-73(151)36-29-67)132-120(178)101(66(10)150)148-112(170)86(135-115(92)173)47-68-22-14-13-15-23-68/h13-17,22-25,28-33,35-40,54-55,60-66,77,79-93,97-101,127,149-153H,11-12,18-21,26-27,34,41-53,56-59,123-125H2,1-10H3,(H,126,128)(H,129,163)(H,130,169)(H,131,161)(H,132,178)(H,133,168)(H,134,166)(H,135,173)(H,136,172)(H,137,162)(H,138,165)(H,139,175)(H,140,176)(H,141,164)(H,142,167)(H,143,179)(H,144,174)(H,145,171)(H,146,177)(H,147,160)(H,148,170)(H,154,155)(H,156,157)(H,158,159)(H,180,181)/t63-,64-,65+,66-,77+,79-,80-,81+,82-,83-,84-,85+,86+,87-,88+,89-,90-,91-,92-,93+,97-,98-,99-,100+,101-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL




J Med Chem 35: 1493-508 (1992)


BindingDB Entry DOI: 10.7270/Q27M08KX
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072541
PNG
((6S,8aS)-4-Oxo-2-(3-pyridin-2-yl-propionyl)-octahy...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCc1ccccn1)C(=O)c1nccs1
Show InChI InChI=1S/C25H32N8O4S/c26-25(27)30-11-3-5-18(22(36)24-29-12-13-38-24)31-23(37)19-8-7-17-14-32(15-21(35)33(17)19)20(34)9-6-16-4-1-2-10-28-16/h1-2,4,10,12-13,17-19H,3,5-9,11,14-15H2,(H,31,37)(H4,26,27,30)/t17-,18?,19-/m0/s1
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3n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072519
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(4-fluoro-phenyl)-propio...)
Show SMILES N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C26H33FN8O4S/c27-16-5-3-15(4-6-16)12-18(28)25(39)34-13-17-7-8-20(35(17)21(36)14-34)23(38)33-19(2-1-9-32-26(29)30)22(37)24-31-10-11-40-24/h3-6,10-11,17-20H,1-2,7-9,12-14,28H2,(H,33,38)(H4,29,30,32)/t17-,18-,19?,20-/m0/s1
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3n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289562
PNG
(CHEMBL3216390 | CHEMBL543774 | {(R)-1-Cyclohexylme...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O |r|
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Selective inhibition of thrombin in several in vitro and in vivo models of thrombosis


Bioorg Med Chem Lett 7: 1563-1566 (1997)


Article DOI: 10.1016/S0960-894X(97)00271-0
BindingDB Entry DOI: 10.7270/Q27W6C68
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080911
PNG
(2-((S)-4-Benzyl-2-naphthalen-2-ylmethyl-3,6-dioxo-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(Cc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C36H39N7O4S/c37-36(38)41-15-6-9-26(21-41)18-29(33(46)34-39-14-16-48-34)40-31(44)22-43-30(19-25-12-13-27-10-4-5-11-28(27)17-25)35(47)42(23-32(43)45)20-24-7-2-1-3-8-24/h1-5,7-8,10-14,16-17,26,29-30H,6,9,15,18-23H2,(H3,37,38)(H,40,44)/t26?,29-,30-/m0/s1
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3.5n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory concentration of the compound required against thrombin was determined


Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072529
PNG
((6S,8aS)-2-((S)-2-Hydroxy-3-phenyl-propionyl)-4-ox...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)Cc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-10-4-7-18(22(36)24-29-11-12-39-24)31-23(37)19-9-8-17-14-32(15-21(35)33(17)19)25(38)20(34)13-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-20,34H,4,7-10,13-15H2,(H,31,37)(H4,27,28,30)/t17-,18?,19-,20-/m0/s1
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4.40n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072535
PNG
((6S,8aS)-4-Oxo-2-(3-phenoxy-propionyl)-octahydro-p...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCOc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C26H33N7O5S/c27-26(28)30-11-4-7-19(23(36)25-29-12-14-39-25)31-24(37)20-9-8-17-15-32(16-22(35)33(17)20)21(34)10-13-38-18-5-2-1-3-6-18/h1-3,5-6,12,14,17,19-20H,4,7-11,13,15-16H2,(H,31,37)(H4,27,28,30)/t17-,19?,20-/m0/s1
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5n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080920
PNG
(CHEMBL313769 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H39Cl2N7O4S/c35-25-11-10-23(16-26(25)36)18-28-33(47)41(13-4-8-22-6-2-1-3-7-22)21-30(45)43(28)20-29(44)40-27(31(46)32-39-12-15-48-32)17-24-9-5-14-42(19-24)34(37)38/h1-3,6-7,10-12,15-16,24,27-28H,4-5,8-9,13-14,17-21H2,(H3,37,38)(H,40,44)/t24?,27-,28+/m0/s1
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8n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50080895
PNG
(CHEMBL311198 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32-/m0/s1
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14n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 9: 2497-502 (1999)


BindingDB Entry DOI: 10.7270/Q23T9GDD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50289562
PNG
(CHEMBL3216390 | CHEMBL543774 | {(R)-1-Cyclohexylme...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O |r|
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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15n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of thrombin was evaulated


Bioorg Med Chem Lett 7: 1563-1566 (1997)


Article DOI: 10.1016/S0960-894X(97)00271-0
BindingDB Entry DOI: 10.7270/Q27W6C68
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072521
PNG
((6S,8aS)-4-Oxo-2-(2-phenoxy-acetyl)-octahydro-pyrr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)COc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-18(22(35)24-28-11-12-38-24)30-23(36)19-9-8-16-13-31(14-20(33)32(16)19)21(34)15-37-17-5-2-1-3-6-17/h1-3,5-6,11-12,16,18-19H,4,7-10,13-15H2,(H,30,36)(H4,26,27,29)/t16-,18?,19-/m0/s1
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16n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072522
PNG
((6S,8aS)-2-((S)-2-Hydroxy-2-phenyl-acetyl)-4-oxo-o...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)[C@@H](O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-25(27)29-10-4-7-17(21(35)23-28-11-12-38-23)30-22(36)18-9-8-16-13-31(14-19(33)32(16)18)24(37)20(34)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18,20,34H,4,7-10,13-14H2,(H,30,36)(H4,26,27,29)/t16-,17?,18-,20-/m0/s1
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16n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072538
PNG
((6S,8aS)-4-Oxo-2-(3-phenyl-propyl)-octahydro-pyrro...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CCCc3ccccc3)CC(=O)N12)C(=O)c1nccs1
Show InChI InChI=1S/C26H35N7O3S/c27-26(28)30-12-4-9-20(23(35)25-29-13-15-37-25)31-24(36)21-11-10-19-16-32(17-22(34)33(19)21)14-5-8-18-6-2-1-3-7-18/h1-3,6-7,13,15,19-21H,4-5,8-12,14,16-17H2,(H,31,36)(H4,27,28,30)/t19-,20?,21-/m0/s1
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17n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072526
PNG
((6S,8aS)-2-[(S)-2-Amino-3-(4-hydroxy-phenyl)-propi...)
Show SMILES N[C@@H](Cc1ccc(O)cc1)C(=O)N1C[C@@H]2CC[C@H](N2C(=O)C1)C(=O)NC(CCCNC(N)=N)C(=O)c1nccs1
Show InChI InChI=1S/C26H34N8O5S/c27-18(12-15-3-6-17(35)7-4-15)25(39)33-13-16-5-8-20(34(16)21(36)14-33)23(38)32-19(2-1-9-31-26(28)29)22(37)24-30-10-11-40-24/h3-4,6-7,10-11,16,18-20,35H,1-2,5,8-9,12-14,27H2,(H,32,38)(H4,28,29,31)/t16-,18-,19?,20-/m0/s1
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18n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080916
PNG
(CHEMBL84084 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@H](Cc3cccc(Cl)c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-4-9-24(17-26)19-28-33(46)40(14-5-10-23-7-2-1-3-8-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-13-16-47-32)18-25-11-6-15-41(20-25)34(36)37/h1-4,7-9,12-13,16-17,25,27-28H,5-6,10-11,14-15,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28+/m0/s1
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20n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080908
PNG
(2-[(S)-2-Benzyl-3,6-dioxo-4-(3-phenyl-propyl)-pipe...)
Show SMILES [H][C@@]1(C[C@H](NC(=O)CN2[C@@H](Cc3ccccc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)CCCN(C1)C(N)=N
Show InChI InChI=1S/C34H41N7O4S/c35-34(36)40-17-8-14-26(21-40)19-27(31(44)32-37-15-18-46-32)38-29(42)22-41-28(20-25-11-5-2-6-12-25)33(45)39(23-30(41)43)16-7-13-24-9-3-1-4-10-24/h1-6,9-12,15,18,26-28H,7-8,13-14,16-17,19-23H2,(H3,35,36)(H,38,42)/t26?,27-,28-/m0/s1
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24n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against thrombin


Bioorg Med Chem Lett 9: 2497-502 (1999)


BindingDB Entry DOI: 10.7270/Q23T9GDD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072539
PNG
((6S,8aS)-2-(3-Cyclohexyl-propionyl)-4-oxo-octahydr...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)CCC1CCCCC1)C(=O)c1nccs1
Show InChI InChI=1S/C26H39N7O4S/c27-26(28)30-12-4-7-19(23(36)25-29-13-14-38-25)31-24(37)20-10-9-18-15-32(16-22(35)33(18)20)21(34)11-8-17-5-2-1-3-6-17/h13-14,17-20H,1-12,15-16H2,(H,31,37)(H4,27,28,30)/t18-,19?,20-/m0/s1
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24n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072540
PNG
((6S,8aS)-2-Benzoyl-4-oxo-octahydro-pyrrolo[1,2-a]p...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)c1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C24H29N7O4S/c25-24(26)28-10-4-7-17(20(33)22-27-11-12-36-22)29-21(34)18-9-8-16-13-30(14-19(32)31(16)18)23(35)15-5-2-1-3-6-15/h1-3,5-6,11-12,16-18H,4,7-10,13-14H2,(H,29,34)(H4,25,26,28)/t16-,17?,18-/m0/s1
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25n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080895
PNG
(CHEMBL311198 | N-[(S)-1-(1-Carbamimidoyl-piperidin...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc4ccccc4c3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C38H43N7O4S/c39-38(40)44-18-7-11-28(23-44)21-31(35(48)36-41-16-19-50-36)42-33(46)24-45-32(22-27-14-15-29-12-4-5-13-30(29)20-27)37(49)43(25-34(45)47)17-6-10-26-8-2-1-3-9-26/h1-5,8-9,12-16,19-20,28,31-32H,6-7,10-11,17-18,21-25H2,(H3,39,40)(H,42,46)/t28?,31-,32-/m0/s1
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30n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against human thrombin


Bioorg Med Chem Lett 9: 2497-502 (1999)


BindingDB Entry DOI: 10.7270/Q23T9GDD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080915
PNG
(2-((R)-2-Benzyl-4-butyl-3,6-dioxo-piperazin-1-yl)-...)
Show SMILES CCCCN1CC(=O)N(CC(=O)N[C@@H](CC2CCCN(C2)C(N)=N)C(=O)c2nccs2)[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C29H39N7O4S/c1-2-3-12-34-19-25(38)36(23(28(34)40)16-20-8-5-4-6-9-20)18-24(37)33-22(26(39)27-32-11-14-41-27)15-21-10-7-13-35(17-21)29(30)31/h4-6,8-9,11,14,21-23H,2-3,7,10,12-13,15-19H2,1H3,(H3,30,31)(H,33,37)/t21?,22-,23+/m0/s1
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32n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Inhibition of thrombin


Bioorg Med Chem Lett 9: 2503-8 (1999)


BindingDB Entry DOI: 10.7270/Q2028QRW
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072525
PNG
((6S,8aS)-4-Oxo-2-(1,2,3,4-tetrahydro-isoquinoline-...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)C1Cc2ccccc2CN1)C(=O)c1nccs1
Show InChI InChI=1S/C27H34N8O4S/c28-27(29)31-9-3-6-19(23(37)25-30-10-11-40-25)33-24(38)21-8-7-18-14-34(15-22(36)35(18)21)26(39)20-12-16-4-1-2-5-17(16)13-32-20/h1-2,4-5,10-11,18-21,32H,3,6-9,12-15H2,(H,33,38)(H4,28,29,31)/t18-,19?,20?,21-/m0/s1
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32n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080903
PNG
(CHEMBL83549 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES NC(=N)N1CCCC(C[C@H](NC(=O)CN2[C@@H](Cc3ccc(Cl)cc3)C(=O)N(CCCc3ccccc3)CC2=O)C(=O)c2nccs2)C1
Show InChI InChI=1S/C34H40ClN7O4S/c35-26-12-10-24(11-13-26)19-28-33(46)40(15-4-8-23-6-2-1-3-7-23)22-30(44)42(28)21-29(43)39-27(31(45)32-38-14-17-47-32)18-25-9-5-16-41(20-25)34(36)37/h1-3,6-7,10-14,17,25,27-28H,4-5,8-9,15-16,18-22H2,(H3,36,37)(H,39,43)/t25?,27-,28-/m0/s1
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40n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against thrombin


Bioorg Med Chem Lett 9: 2497-502 (1999)


BindingDB Entry DOI: 10.7270/Q23T9GDD
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50080905
PNG
(CHEMBL83681 | N-[(S)-1-(1-Carbamimidoyl-piperidin-...)
Show SMILES COc1ccc(C[C@@H]2N(CC(=O)N[C@@H](CC3CCCN(C3)C(N)=N)C(=O)c3nccs3)C(=O)CN(CCCc3ccccc3)C2=O)cc1
Show InChI InChI=1S/C35H43N7O5S/c1-47-27-13-11-25(12-14-27)20-29-34(46)40(16-5-9-24-7-3-2-4-8-24)23-31(44)42(29)22-30(43)39-28(32(45)33-38-15-18-48-33)19-26-10-6-17-41(21-26)35(36)37/h2-4,7-8,11-15,18,26,28-29H,5-6,9-10,16-17,19-23H2,1H3,(H3,36,37)(H,39,43)/t26?,28-,29-/m0/s1
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43n/an/an/an/an/an/an/an/a



Warner-Lambert Company

Curated by ChEMBL


Assay Description
Binding affinity against thrombin


Bioorg Med Chem Lett 9: 2497-502 (1999)


BindingDB Entry DOI: 10.7270/Q23T9GDD
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (Human))
BDBM50289562
PNG
(CHEMBL3216390 | CHEMBL543774 | {(R)-1-Cyclohexylme...)
Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O |r|
Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
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45n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Selective inhibition of thrombin in several in vitro and in vivo models of thrombosis


Bioorg Med Chem Lett 7: 1563-1566 (1997)


Article DOI: 10.1016/S0960-894X(97)00271-0
BindingDB Entry DOI: 10.7270/Q27W6C68
More data for this
Ligand-Target Pair
Thrombin and coagulation factor X


(Homo sapiens (Human))
BDBM50072518
PNG
((6S,8aS)-6-[4-Guanidino-1-(thiazole-2-carbonyl)-bu...)
Show SMILES NC(=N)NCCCC(NC(=O)[C@@H]1CC[C@H]2CN(CC(=O)N12)C(=O)OCc1ccccc1)C(=O)c1nccs1
Show InChI InChI=1S/C25H31N7O5S/c26-24(27)29-10-4-7-18(21(34)23-28-11-12-38-23)30-22(35)19-9-8-17-13-31(14-20(33)32(17)19)25(36)37-15-16-5-2-1-3-6-16/h1-3,5-6,11-12,17-19H,4,7-10,13-15H2,(H,30,35)(H4,26,27,29)/t17-,18?,19-/m0/s1
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50n/an/an/an/an/an/an/an/a



BioChem Therapeutic Inc.

Curated by ChEMBL


Assay Description
Binding affinity of the compound against thrombin


Bioorg Med Chem Lett 8: 3193-8 (1999)


BindingDB Entry DOI: 10.7270/Q2HT2NGF
More data for this
Ligand-Target Pair
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