Found 2492 hits Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' AND taxid = 9606 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229873
(CHEMBL4088217)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H137FN32O18S3/c1-44(2)35-54-70(125)101-51(14-8-29-99-81(92)93)68(123)110-58(73(128)105-53(77(132)133)15-9-30-100-82(94)95)39-135-33-24-63(118)113-41-112-42-114(43-113)64(119)25-34-136-40-59(72(127)103-49(12-6-27-97-79(88)89)66(121)104-52(69(124)106-54)21-22-61(85)116)111-75(130)60-16-10-31-115(60)76(131)56(36-45(3)4)108-67(122)50(13-7-28-98-80(90)91)102-71(126)55(37-46-17-19-47(83)20-18-46)107-74(129)57(38-134-32-23-62(112)117)109-65(120)48(84)11-5-26-96-78(86)87/h17-20,44-45,48-60H,5-16,21-43,84H2,1-4H3,(H2,85,116)(H,101,125)(H,102,126)(H,103,127)(H,104,121)(H,105,128)(H,106,124)(H,107,129)(H,108,122)(H,109,120)(H,110,123)(H,111,130)(H,132,133)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229867
(CHEMBL4098389)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H147FN34O19S3/c1-50(2)39-63-81(139)113-61(19-11-34-111-93(105)106)79(137)123-68(83(141)116-60(18-10-33-110-92(103)104)78(136)121-66(88(146)147)42-53-43-112-57-15-6-5-13-55(53)57)45-149-37-28-73(131)126-47-125-48-127(49-126)74(132)29-38-150-46-69(84(142)115-58(16-8-31-108-90(99)100)76(134)117-62(80(138)118-63)25-26-71(96)129)124-86(144)70-20-12-35-128(70)87(145)65(40-51(3)4)120-77(135)59(17-9-32-109-91(101)102)114-82(140)64(41-52-21-23-54(94)24-22-52)119-85(143)67(44-148-36-27-72(125)130)122-75(133)56(95)14-7-30-107-89(97)98/h5-6,13,15,21-24,43,50-51,56,58-70,112H,7-12,14,16-20,25-42,44-49,95H2,1-4H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.890 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229872
(CHEMBL4059973)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(cc3)[N+]([O-])=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H147N35O21S3/c1-50(2)39-63-81(139)112-61(19-11-34-110-93(104)105)79(137)122-68(83(141)115-60(18-10-33-109-92(102)103)78(136)120-66(88(146)147)42-53-43-111-57-15-6-5-13-55(53)57)45-151-37-28-73(131)125-47-124-48-126(49-125)74(132)29-38-152-46-69(84(142)114-58(16-8-31-107-90(98)99)76(134)116-62(80(138)117-63)25-26-71(95)129)123-86(144)70-20-12-35-127(70)87(145)65(40-51(3)4)119-77(135)59(17-9-32-108-91(100)101)113-82(140)64(41-52-21-23-54(24-22-52)128(148)149)118-85(143)67(44-150-36-27-72(124)130)121-75(133)56(94)14-7-30-106-89(96)97/h5-6,13,15,21-24,43,50-51,56,58-70,111H,7-12,14,16-20,25-42,44-49,94H2,1-4H3,(H2,95,129)(H,112,139)(H,113,140)(H,114,142)(H,115,141)(H,116,134)(H,117,138)(H,118,143)(H,119,135)(H,120,136)(H,121,133)(H,122,137)(H,123,144)(H,146,147)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229738
(CHEMBL4087027)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCNC(N)=N)C(=O)N[C@@H](Cc3ccc(F)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C81H135FN32O18S3/c1-43(2)34-53-69(124)100-50(12-7-27-97-79(89)90)67(122)109-57(72(127)104-52(76(131)132)13-8-28-98-80(91)92)38-134-32-23-62(117)112-40-111-41-113(42-112)63(118)24-33-135-39-58(71(126)102-48(10-5-25-95-77(85)86)65(120)103-51(68(123)105-53)19-20-60(84)115)110-74(129)59-14-9-30-114(59)75(130)55(35-44(3)4)107-66(121)49(11-6-26-96-78(87)88)101-70(125)54(36-45-15-17-46(82)18-16-45)106-73(128)56(37-133-31-22-61(111)116)108-64(119)47(83)21-29-99-81(93)94/h15-18,43-44,47-59H,5-14,19-42,83H2,1-4H3,(H2,84,115)(H,100,124)(H,101,125)(H,102,126)(H,103,120)(H,104,127)(H,105,123)(H,106,128)(H,107,121)(H,108,119)(H,109,122)(H,110,129)(H,131,132)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229758
(CHEMBL4102962)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3cccnc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C92H147N35O19S3/c1-50(2)38-62-80(138)112-60(21-12-33-110-92(103)104)78(136)122-67(82(140)115-59(20-11-32-109-91(101)102)77(135)120-65(87(145)146)41-53-43-111-56-17-6-5-15-54(53)56)45-148-36-26-72(130)125-47-124-48-126(49-125)73(131)27-37-149-46-68(83(141)114-57(18-9-30-107-89(97)98)75(133)116-61(79(137)117-62)23-24-70(94)128)123-85(143)69-22-13-34-127(69)86(144)64(39-51(3)4)119-76(134)58(19-10-31-108-90(99)100)113-81(139)63(40-52-14-7-28-105-42-52)118-84(142)66(44-147-35-25-71(124)129)121-74(132)55(93)16-8-29-106-88(95)96/h5-7,14-15,17,28,42-43,50-51,55,57-69,111H,8-13,16,18-27,29-41,44-49,93H2,1-4H3,(H2,94,128)(H,112,138)(H,113,139)(H,114,141)(H,115,140)(H,116,133)(H,117,137)(H,118,142)(H,119,134)(H,120,135)(H,121,132)(H,122,136)(H,123,143)(H,145,146)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)/t55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229997
(CHEMBL4065450)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc(C)c3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C94H150N34O19S3/c1-51(2)39-64-82(139)113-62(23-13-34-111-94(105)106)80(137)123-69(84(141)116-61(22-12-33-110-93(103)104)79(136)121-67(89(146)147)43-55-44-112-58-19-7-6-17-56(55)58)46-149-37-28-74(131)126-48-125-49-127(50-126)75(132)29-38-150-47-70(85(142)115-59(20-10-31-108-91(99)100)77(134)117-63(81(138)118-64)25-26-72(96)129)124-87(144)71-24-14-35-128(71)88(145)66(40-52(3)4)120-78(135)60(21-11-32-109-92(101)102)114-83(140)65(42-54-16-8-15-53(5)41-54)119-86(143)68(45-148-36-27-73(125)130)122-76(133)57(95)18-9-30-107-90(97)98/h6-8,15-17,19,41,44,51-52,57,59-71,112H,9-14,18,20-40,42-43,45-50,95H2,1-5H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22741
(1-(3,4-dimethylphenyl)-2-phenylethane-1,2-dione | ...)Show InChI InChI=1S/C16H14O2/c1-11-8-9-14(10-12(11)2)16(18)15(17)13-6-4-3-5-7-13/h3-10H,1-2H3 | PDB
UniProtKB/SwissProt
antibodypedia
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AffyNet
| Purchase
MCE
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 4.10 | -47.9 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229866
(CHEMBL4069650)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H147FN34O19S3/c1-50(2)38-63-81(139)113-61(22-12-33-111-93(105)106)79(137)123-68(83(141)116-60(21-11-32-110-92(103)104)78(136)121-66(88(146)147)42-53-43-112-57-18-6-5-16-55(53)57)45-149-36-27-73(131)126-47-125-48-127(49-126)74(132)28-37-150-46-69(84(142)115-58(19-9-30-108-90(99)100)76(134)117-62(80(138)118-63)24-25-71(96)129)124-86(144)70-23-13-34-128(70)87(145)65(39-51(3)4)120-77(135)59(20-10-31-109-91(101)102)114-82(140)64(41-52-14-7-15-54(94)40-52)119-85(143)67(44-148-35-26-72(125)130)122-75(133)56(95)17-8-29-107-89(97)98/h5-7,14-16,18,40,43,50-51,56,58-70,112H,8-13,17,19-39,41-42,44-49,95H2,1-4H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22850
(1,2-Dione-Based Compound, 7 | 1,2-dicyclohexyletha...)Show InChI InChI=1S/C14H22O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h11-12H,1-10H2 | PDB
UniProtKB/SwissProt
antibodypedia
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| Article
PubMed
| 5 | -47.4 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22759
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H | PDB
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PubMed
| 5.60 | -47.1 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22759
(1-[4-(2-oxo-2-phenylacetyl)phenyl]-2-phenylethane-...)Show SMILES O=C(C(=O)c1ccc(cc1)C(=O)C(=O)c1ccccc1)c1ccccc1 Show InChI InChI=1S/C22H14O4/c23-19(15-7-3-1-4-8-15)21(25)17-11-13-18(14-12-17)22(26)20(24)16-9-5-2-6-10-16/h1-14H | PDB
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| 5.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229743
(CHEMBL4071691)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C97H150N34O19S3/c1-53(2)41-67-85(142)116-65(23-13-36-114-97(108)109)83(140)126-72(87(144)119-64(22-12-35-113-96(106)107)82(139)124-70(92(149)150)45-58-46-115-61-19-8-7-17-59(58)61)48-152-39-30-77(134)129-50-128-51-130(52-129)78(135)31-40-153-49-73(88(145)118-62(20-10-33-111-94(102)103)80(137)120-66(84(141)121-67)27-28-75(99)132)127-90(147)74-24-14-37-131(74)91(148)69(42-54(3)4)123-81(138)63(21-11-34-112-95(104)105)117-86(143)68(44-55-25-26-56-15-5-6-16-57(56)43-55)122-89(146)71(47-151-38-29-76(128)133)125-79(136)60(98)18-9-32-110-93(100)101/h5-8,15-17,19,25-26,43,46,53-54,60,62-74,115H,9-14,18,20-24,27-42,44-45,47-52,98H2,1-4H3,(H2,99,132)(H,116,142)(H,117,143)(H,118,145)(H,119,144)(H,120,137)(H,121,141)(H,122,146)(H,123,138)(H,124,139)(H,125,136)(H,126,140)(H,127,147)(H,149,150)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H4,108,109,114)/t60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229735
(CHEMBL4102477)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C83H140N30O18S3/c1-47(2)38-56-72(123)99-53(21-13-32-97-82(91)92)70(121)108-60(75(126)103-55(79(130)131)22-14-33-98-83(93)94)42-133-36-27-65(116)111-44-110-45-112(46-111)66(117)28-37-134-43-61(74(125)101-51(19-11-30-95-80(87)88)68(119)102-54(71(122)104-56)24-25-63(86)114)109-77(128)62-23-15-34-113(62)78(129)58(39-48(3)4)106-69(120)52(20-12-31-96-81(89)90)100-73(124)57(40-49-16-7-5-8-17-49)105-76(127)59(41-132-35-26-64(110)115)107-67(118)50(85)18-9-6-10-29-84/h5,7-8,16-17,47-48,50-62H,6,9-15,18-46,84-85H2,1-4H3,(H2,86,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,87,88,95)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t50-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+/m1/s1 | PDB
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PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229744
(CHEMBL4104497)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3csc4ccccc34)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C95H148N34O19S4/c1-51(2)39-64-83(140)114-62(22-13-34-112-95(106)107)81(138)124-69(85(142)117-61(21-12-33-111-94(104)105)80(137)122-67(90(147)148)41-53-43-113-58-18-7-5-15-55(53)58)46-150-37-28-75(132)127-48-126-49-128(50-127)76(133)29-38-151-47-70(86(143)116-59(19-10-31-109-92(100)101)78(135)118-63(82(139)119-64)25-26-73(97)130)125-88(145)71-23-14-35-129(71)89(146)66(40-52(3)4)121-79(136)60(20-11-32-110-93(102)103)115-84(141)65(42-54-44-152-72-24-8-6-16-56(54)72)120-87(144)68(45-149-36-27-74(126)131)123-77(134)57(96)17-9-30-108-91(98)99/h5-8,15-16,18,24,43-44,51-52,57,59-71,113H,9-14,17,19-23,25-42,45-50,96H2,1-4H3,(H2,97,130)(H,114,140)(H,115,141)(H,116,143)(H,117,142)(H,118,135)(H,119,139)(H,120,144)(H,121,136)(H,122,137)(H,123,134)(H,124,138)(H,125,145)(H,147,148)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 | PDB
UniProtKB/SwissProt
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UniChem
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PubMed
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22859
(1,2-Dione-Based Compound, 16 | 1,2-dihydroaceanthr...)Show InChI InChI=1S/C16H8O2/c17-15-12-7-3-5-10-8-9-4-1-2-6-11(9)14(13(10)12)16(15)18/h1-8H | PDB
UniProtKB/SwissProt
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| Article
PubMed
| 7.70 | -46.3 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22748
(1-(4-methyl-3-nitrophenyl)-2-phenylethane-1,2-dion...)Show InChI InChI=1S/C15H11NO4/c1-10-7-8-12(9-13(10)16(19)20)15(18)14(17)11-5-3-2-4-6-11/h2-9H,1H3 | PDB
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PubMed
| 7.90 | -46.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22842
(1-dodecyl-2,3-dihydro-1H-indole-2,3-dione | CHEMBL...)Show InChI InChI=1S/C20H29NO2/c1-2-3-4-5-6-7-8-9-10-13-16-21-18-15-12-11-14-17(18)19(22)20(21)23/h11-12,14-15H,2-10,13,16H2,1H3 | PDB
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| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229736
(CHEMBL4074219)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C83H140N32O18S3/c1-46(2)37-55-71(125)101-52(20-12-31-99-82(92)93)69(123)110-59(74(128)105-54(78(132)133)21-13-32-100-83(94)95)41-135-35-26-64(118)113-43-112-44-114(45-113)65(119)27-36-136-42-60(73(127)103-50(18-10-29-97-80(88)89)67(121)104-53(70(124)106-55)23-24-62(85)116)111-76(130)61-22-14-33-115(61)77(131)57(38-47(3)4)108-68(122)51(19-11-30-98-81(90)91)102-72(126)56(39-48-15-6-5-7-16-48)107-75(129)58(40-134-34-25-63(112)117)109-66(120)49(84)17-8-9-28-96-79(86)87/h5-7,15-16,46-47,49-61H,8-14,17-45,84H2,1-4H3,(H2,85,116)(H,101,125)(H,102,126)(H,103,127)(H,104,121)(H,105,128)(H,106,124)(H,107,129)(H,108,122)(H,109,120)(H,110,123)(H,111,130)(H,132,133)(H4,86,87,96)(H4,88,89,97)(H4,90,91,98)(H4,92,93,99)(H4,94,95,100)/t49-,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,61+/m1/s1 | PDB
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PC sid
UniChem
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| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22745
(1-(2-chlorophenyl)-2-(3,4-dimethoxyphenyl)ethane-1...)Show InChI InChI=1S/C16H13ClO4/c1-20-13-8-7-10(9-14(13)21-2)15(18)16(19)11-5-3-4-6-12(11)17/h3-9H,1-2H3 | PDB
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| 8.90 | -46.0 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229734
(CHEMBL4064568)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H138N30O18S3/c1-46(2)37-55-71(122)98-52(20-12-31-96-81(90)91)69(120)107-59(74(125)102-54(78(129)130)21-13-32-97-82(92)93)41-132-35-26-64(115)110-43-109-44-111(45-110)65(116)27-36-133-42-60(73(124)100-50(18-10-29-94-79(86)87)67(118)101-53(70(121)103-55)23-24-62(85)113)108-76(127)61-22-14-33-112(61)77(128)57(38-47(3)4)105-68(119)51(19-11-30-95-80(88)89)99-72(123)56(39-48-15-6-5-7-16-48)104-75(126)58(40-131-34-25-63(109)114)106-66(117)49(84)17-8-9-28-83/h5-7,15-16,46-47,49-61H,8-14,17-45,83-84H2,1-4H3,(H2,85,113)(H,98,122)(H,99,123)(H,100,124)(H,101,118)(H,102,125)(H,103,121)(H,104,126)(H,105,119)(H,106,117)(H,107,120)(H,108,127)(H,129,130)(H4,86,87,94)(H4,88,89,95)(H4,90,91,96)(H4,92,93,97)/t49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-/m0/s1 | PDB
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PC sid
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| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229987
(CHEMBL4095948)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O |r| Show InChI InChI=1S/C76H126N28O17S3/c1-42(2)33-50-66(114)91-48(18-11-28-90-76(85)86)64(112)100-55(72(120)121)38-124-32-24-60(108)103-40-101-39-102(41-103)59(107)23-31-123-37-54(68(116)93-46(16-9-26-88-74(81)82)62(110)94-49(65(113)95-50)20-21-57(78)105)99-70(118)56-19-12-29-104(56)71(119)52(34-43(3)4)97-63(111)47(17-10-27-89-75(83)84)92-67(115)51(35-44-13-6-5-7-14-44)96-69(117)53(36-122-30-22-58(101)106)98-61(109)45(77)15-8-25-87-73(79)80/h5-7,13-14,42-43,45-56H,8-12,15-41,77H2,1-4H3,(H2,78,105)(H,91,114)(H,92,115)(H,93,116)(H,94,110)(H,95,113)(H,96,117)(H,97,111)(H,98,109)(H,99,118)(H,100,112)(H,120,121)(H4,79,80,87)(H4,81,82,88)(H4,83,84,89)(H4,85,86,90)/t45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1 | PDB
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| 9.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22845
(1-{[4-({4-[(2,3-dioxo-2,3-dihydro-1H-indol-1-yl)me...)Show SMILES O=C1N(Cc2ccc(Cc3ccc(CN4C(=O)C(=O)c5ccccc45)cc3)cc2)c2ccccc2C1=O Show InChI InChI=1S/C31H22N2O4/c34-28-24-5-1-3-7-26(24)32(30(28)36)18-22-13-9-20(10-14-22)17-21-11-15-23(16-12-21)19-33-27-8-4-2-6-25(27)29(35)31(33)37/h1-16H,17-19H2 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229996
(CHEMBL4066341)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H148N34O19S3/c1-51(2)40-63-81(138)112-61(24-14-35-110-93(104)105)79(136)122-68(83(140)115-60(23-13-34-109-92(102)103)78(135)120-66(88(145)146)43-54-44-111-57-20-9-8-18-55(54)57)46-148-38-29-73(130)125-48-124-49-126(50-125)74(131)30-39-149-47-69(84(141)114-58(21-11-32-107-90(98)99)76(133)116-62(80(137)117-63)26-27-71(95)128)123-86(143)70-25-15-36-127(70)87(144)65(41-52(3)4)119-77(134)59(22-12-33-108-91(100)101)113-82(139)64(42-53-16-6-5-7-17-53)118-85(142)67(45-147-37-28-72(124)129)121-75(132)56(94)19-10-31-106-89(96)97/h5-9,16-18,20,44,51-52,56,58-70,111H,10-15,19,21-43,45-50,94H2,1-4H3,(H2,95,128)(H,112,138)(H,113,139)(H,114,141)(H,115,140)(H,116,133)(H,117,137)(H,118,142)(H,119,134)(H,120,135)(H,121,132)(H,122,136)(H,123,143)(H,145,146)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229992
(CHEMBL4080261)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C97H150N34O19S3/c1-53(2)42-67-85(142)116-65(26-14-37-114-97(108)109)83(140)126-72(87(144)119-64(25-13-36-113-96(106)107)82(139)124-70(92(149)150)45-57-46-115-61-22-8-7-20-59(57)61)48-152-40-31-77(134)129-50-128-51-130(52-129)78(135)32-41-153-49-73(88(145)118-62(23-11-34-111-94(102)103)80(137)120-66(84(141)121-67)28-29-75(99)132)127-90(147)74-27-15-38-131(74)91(148)69(43-54(3)4)123-81(138)63(24-12-35-112-95(104)105)117-86(143)68(44-56-18-9-17-55-16-5-6-19-58(55)56)122-89(146)71(47-151-39-30-76(128)133)125-79(136)60(98)21-10-33-110-93(100)101/h5-9,16-20,22,46,53-54,60,62-74,115H,10-15,21,23-45,47-52,98H2,1-4H3,(H2,99,132)(H,116,142)(H,117,143)(H,118,145)(H,119,144)(H,120,137)(H,121,141)(H,122,146)(H,123,138)(H,124,139)(H,125,136)(H,126,140)(H,127,147)(H,149,150)(H4,100,101,110)(H4,102,103,111)(H4,104,105,112)(H4,106,107,113)(H4,108,109,114)/t60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1 | PDB
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| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22742
(1-(4-methoxyphenyl)-2-phenylethane-1,2-dione | Ben...)Show InChI InChI=1S/C15H12O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10H,1H3 | PDB
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| 10.3 | -45.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22843
(1-hexadecyl-2,3-dihydro-1H-indole-2,3-dione | Isat...)Show InChI InChI=1S/C24H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-20-25-22-19-16-15-18-21(22)23(26)24(25)27/h15-16,18-19H,2-14,17,20H2,1H3 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229874
(CHEMBL4074453)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C95H149N35O19S3/c1-51(2)39-65-83(141)115-63(23-13-34-112-95(106)107)81(139)125-70(85(143)118-62(22-12-33-111-94(104)105)80(138)123-68(90(148)149)42-54-44-114-59-19-8-6-16-56(54)59)46-151-37-28-75(133)128-48-127-49-129(50-128)76(134)29-38-152-47-71(86(144)117-60(20-10-31-109-92(100)101)78(136)119-64(82(140)120-65)25-26-73(97)131)126-88(146)72-24-14-35-130(72)89(147)67(40-52(3)4)122-79(137)61(21-11-32-110-93(102)103)116-84(142)66(41-53-43-113-58-18-7-5-15-55(53)58)121-87(145)69(45-150-36-27-74(127)132)124-77(135)57(96)17-9-30-108-91(98)99/h5-8,15-16,18-19,43-44,51-52,57,60-72,113-114H,9-14,17,20-42,45-50,96H2,1-4H3,(H2,97,131)(H,115,141)(H,116,142)(H,117,144)(H,118,143)(H,119,136)(H,120,140)(H,121,145)(H,122,137)(H,123,138)(H,124,135)(H,125,139)(H,126,146)(H,148,149)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)(H4,106,107,112)/t57-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m0/s1 | PDB
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| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229980
(CHEMBL4101024)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C94H152N34O19S3/c1-51(2)39-64-82(139)113-62(25-16-35-111-94(105)106)80(137)124-70(86(143)116-61(24-15-34-110-93(103)104)79(136)122-68(89(146)147)43-55-44-112-58-21-11-10-19-56(55)58)46-149-37-29-74(131)127-48-126-49-128(50-127)75(132)30-38-150-47-71(87(144)115-59(22-13-32-108-91(99)100)77(134)117-63(81(138)119-64)26-27-72(96)129)125-84(141)66(41-53(5)6)120-83(140)65(40-52(3)4)118-78(135)60(23-14-33-109-92(101)102)114-85(142)67(42-54-17-8-7-9-18-54)121-88(145)69(45-148-36-28-73(126)130)123-76(133)57(95)20-12-31-107-90(97)98/h7-11,17-19,21,44,51-53,57,59-71,112H,12-16,20,22-43,45-50,95H2,1-6H3,(H2,96,129)(H,113,139)(H,114,142)(H,115,144)(H,116,143)(H,117,134)(H,118,135)(H,119,138)(H,120,140)(H,121,145)(H,122,136)(H,123,133)(H,124,137)(H,125,141)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 | PDB
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| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50230023
(CHEMBL4094726)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C81H136N32O18S3/c1-44(2)35-53-69(123)99-50(17-10-28-96-79(88)89)67(121)108-57(72(126)103-52(76(130)131)18-11-29-97-80(90)91)39-133-33-24-62(116)111-41-110-42-112(43-111)63(117)25-34-134-40-58(71(125)101-48(15-8-26-94-77(84)85)65(119)102-51(68(122)104-53)20-21-60(83)114)109-74(128)59-19-12-31-113(59)75(129)55(36-45(3)4)106-66(120)49(16-9-27-95-78(86)87)100-70(124)54(37-46-13-6-5-7-14-46)105-73(127)56(38-132-32-23-61(110)115)107-64(118)47(82)22-30-98-81(92)93/h5-7,13-14,44-45,47-59H,8-12,15-43,82H2,1-4H3,(H2,83,114)(H,99,123)(H,100,124)(H,101,125)(H,102,119)(H,103,126)(H,104,122)(H,105,127)(H,106,120)(H,107,118)(H,108,121)(H,109,128)(H,130,131)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H4,92,93,98)/t47-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+/m1/s1 | PDB
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| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22722
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H | PDB
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| 14.7 | -44.7 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 5727-34 (2007)
Article DOI: 10.1021/jm0706867
BindingDB Entry DOI: 10.7270/Q2Q52MWQ |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22722
(1,2-diphenylethane-1,2-dione | Benzil | CHEMBL1898...)Show InChI InChI=1S/C14H10O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10H | PDB
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| 14.7 | -44.7 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229737
(CHEMBL4065597)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)Cc3ccc(NC(N)=N)cc3)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C86H138N32O18S3/c1-47(2)37-58-74(128)104-55(17-10-31-101-84(93)94)72(126)113-62(77(131)108-57(81(135)136)18-11-32-102-85(95)96)42-138-35-27-67(121)116-44-115-45-117(46-116)68(122)28-36-139-43-63(76(130)106-53(15-8-29-99-82(89)90)70(124)107-56(73(127)109-58)24-25-65(88)119)114-79(133)64-19-12-33-118(64)80(134)60(38-48(3)4)111-71(125)54(16-9-30-100-83(91)92)105-75(129)59(40-49-13-6-5-7-14-49)110-78(132)61(41-137-34-26-66(115)120)112-69(123)52(87)39-50-20-22-51(23-21-50)103-86(97)98/h5-7,13-14,20-23,47-48,52-64H,8-12,15-19,24-46,87H2,1-4H3,(H2,88,119)(H,104,128)(H,105,129)(H,106,130)(H,107,124)(H,108,131)(H,109,127)(H,110,132)(H,111,125)(H,112,123)(H,113,126)(H,114,133)(H,135,136)(H4,89,90,99)(H4,91,92,100)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t52-,53+,54+,55+,56+,57+,58+,59+,60+,61+,62+,63+,64+/m1/s1 | PDB
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| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50230018
(CHEMBL4084044)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@@H]2CCCN2C1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C94H150N34O19S3/c1-52(2)41-64-87(145)128-37-16-26-70(128)86(144)124-69-48-150-40-31-74(132)127-50-125(72(130)29-38-148-46-67(122-75(133)56(95)20-11-32-107-89(97)98)85(143)118-63(42-53-17-7-6-8-18-53)81(139)113-59(77(135)119-64)23-13-34-109-91(101)102)49-126(51-127)73(131)30-39-149-47-68(83(141)116-60(24-14-35-110-92(103)104)78(136)120-65(88(146)147)43-54-45-112-57-21-10-9-19-55(54)57)123-79(137)61(25-15-36-111-93(105)106)114-82(140)66(44-94(3,4)5)121-80(138)62(27-28-71(96)129)117-76(134)58(115-84(69)142)22-12-33-108-90(99)100/h6-10,17-19,21,45,52,56,58-70,112H,11-16,20,22-44,46-51,95H2,1-5H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,143)(H,119,135)(H,120,136)(H,121,138)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
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| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22737
(1-(4-chlorophenyl)-2-phenylethane-1,2-dione | Benz...)Show InChI InChI=1S/C14H9ClO2/c15-12-8-6-11(7-9-12)14(17)13(16)10-4-2-1-3-5-10/h1-9H | PDB
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| 18.2 | -44.2 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229976
(CHEMBL4098557)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C91H146N34O19S3/c1-49(2)38-62-80(137)110-51(5)73(130)120-66-43-145-35-27-70(127)123-46-124(71(128)28-36-146-44-67(121-74(131)55(92)19-11-30-104-87(94)95)85(142)118-64(40-52-16-7-6-8-17-52)82(139)112-58(76(133)116-62)22-13-32-106-89(98)99)48-125(47-123)72(129)29-37-147-45-68(84(141)114-59(23-14-33-107-90(100)101)77(134)119-65(86(143)144)41-53-42-109-56-20-10-9-18-54(53)56)122-78(135)60(24-15-34-108-91(102)103)111-81(138)63(39-50(3)4)117-79(136)61(25-26-69(93)126)115-75(132)57(113-83(66)140)21-12-31-105-88(96)97/h6-10,16-18,20,42,49-51,55,57-68,109H,11-15,19,21-41,43-48,92H2,1-5H3,(H2,93,126)(H,110,137)(H,111,138)(H,112,139)(H,113,140)(H,114,141)(H,115,132)(H,116,133)(H,117,136)(H,118,142)(H,119,134)(H,120,130)(H,121,131)(H,122,135)(H,143,144)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t51-,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50369774
(SEPIMOSTAT MESYLATE | Sepimostat)Show SMILES NC(=N)c1ccc2cc(OC(=O)c3ccc(NC4=NCCN4)cc3)ccc2c1 |t:17| Show InChI InChI=1S/C21H19N5O2/c22-19(23)16-2-1-15-12-18(8-5-14(15)11-16)28-20(27)13-3-6-17(7-4-13)26-21-24-9-10-25-21/h1-8,11-12H,9-10H2,(H3,22,23)(H2,24,25,26) | PDB
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| 21 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description
Non-competitive inhibition of factor 12a (unknown origin) using BQGR as substrate |
Citation and Details
Article DOI: 10.1016/j.ejmech.2020.112753
BindingDB Entry DOI: 10.7270/Q2542S7Z |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22746
(1-[4-(bromomethyl)phenyl]-2-phenylethane-1,2-dione...)Show InChI InChI=1S/C15H11BrO2/c16-10-11-6-8-13(9-7-11)15(18)14(17)12-4-2-1-3-5-12/h1-9H,10H2 | PDB
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| 21.3 | -43.8 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22738
(1-(4-chlorophenyl)-2-(4-methylphenyl)ethane-1,2-di...)Show InChI InChI=1S/C15H11ClO2/c1-10-2-4-11(5-3-10)14(17)15(18)12-6-8-13(16)9-7-12/h2-9H,1H3 | PDB
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| 22.8 | -43.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22734
(1,2-bis(3,5-difluorophenyl)ethane-1,2-dione | Benz...)Show InChI InChI=1S/C14H6F4O2/c15-9-1-7(2-10(16)5-9)13(19)14(20)8-3-11(17)6-12(18)4-8/h1-6H | PDB
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| 23.4 | -43.6 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM218840
(TATA-FXII618 (14))Show InChI InChI=1S/C15H27N3O3S3/c1-22-7-4-13(19)16-10-17(14(20)5-8-23-2)12-18(11-16)15(21)6-9-24-3/h4-12H2,1-3H3 | PDB
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| 25 | n/a | n/a | n/a | n/a | n/a | n/a | 7.4 | n/a |
University of Glasgow
| Assay Description
The inhibition of plasma kallikrein and coagulation factor FXII was assessed by incubating the proteases with bicyclic peptide (twofold dilutions) an... |
Chembiochem 18: 387-395 (2017)
Article DOI: 10.1002/cbic.201600612
BindingDB Entry DOI: 10.7270/Q2H9942B |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229849
(CHEMBL4090666)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3F)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H147FN34O19S3/c1-50(2)39-63-81(139)113-61(23-13-34-111-93(105)106)79(137)123-68(83(141)116-60(22-12-33-110-92(103)104)78(136)121-66(88(146)147)42-53-43-112-57-19-8-6-16-54(53)57)45-149-37-28-73(131)126-47-125-48-127(49-126)74(132)29-38-150-46-69(84(142)115-58(20-10-31-108-90(99)100)76(134)117-62(80(138)118-63)25-26-71(96)129)124-86(144)70-24-14-35-128(70)87(145)65(40-51(3)4)120-77(135)59(21-11-32-109-91(101)102)114-82(140)64(41-52-15-5-7-17-55(52)94)119-85(143)67(44-148-36-27-72(125)130)122-75(133)56(95)18-9-30-107-89(97)98/h5-8,15-17,19,43,50-51,56,58-70,112H,9-14,18,20-42,44-49,95H2,1-4H3,(H2,96,129)(H,113,139)(H,114,140)(H,115,142)(H,116,141)(H,117,134)(H,118,138)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
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| 27 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229994
(CHEMBL4095870)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C90H150N34O19S3/c1-48(2)37-60-78(135)110-58(21-13-32-107-90(101)102)76(133)119-65(80(137)112-57(20-12-31-106-89(99)100)75(132)117-63(85(142)143)40-51-41-108-54-17-8-7-15-52(51)54)43-145-35-26-70(127)122-45-121-46-123(47-122)71(128)27-36-146-44-66(81(138)111-55(18-10-29-104-87(95)96)73(130)113-59(77(134)114-60)23-24-68(92)125)120-83(140)67-22-14-33-124(67)84(141)62(39-50(5)6)116-74(131)56(19-11-30-105-88(97)98)109-79(136)61(38-49(3)4)115-82(139)64(42-144-34-25-69(121)126)118-72(129)53(91)16-9-28-103-86(93)94/h7-8,15,17,41,48-50,53,55-67,108H,9-14,16,18-40,42-47,91H2,1-6H3,(H2,92,125)(H,109,136)(H,110,135)(H,111,138)(H,112,137)(H,113,130)(H,114,134)(H,115,139)(H,116,131)(H,117,132)(H,118,129)(H,119,133)(H,120,140)(H,142,143)(H4,93,94,103)(H4,95,96,104)(H4,97,98,105)(H4,99,100,106)(H4,101,102,107)/t53-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-/m0/s1 | PDB
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| 28 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50230020
(CHEMBL4062902)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CSCCC3=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N |r| Show InChI InChI=1S/C91H146N34O20S3/c1-49(2)37-61-79(137)110-59(23-14-33-108-91(102)103)77(135)121-67(83(141)113-58(22-13-32-107-90(100)101)76(134)118-64(86(144)145)40-52-41-109-55-19-9-8-17-53(52)55)44-147-35-27-71(129)124-46-123-47-125(48-124)72(130)28-36-148-45-68(84(142)112-56(20-11-30-105-88(96)97)74(132)114-60(78(136)116-61)24-25-69(93)127)122-82(140)65(42-126)119-80(138)62(38-50(3)4)115-75(133)57(21-12-31-106-89(98)99)111-81(139)63(39-51-15-6-5-7-16-51)117-85(143)66(43-146-34-26-70(123)128)120-73(131)54(92)18-10-29-104-87(94)95/h5-9,15-17,19,41,49-50,54,56-68,109,126H,10-14,18,20-40,42-48,92H2,1-4H3,(H2,93,127)(H,110,137)(H,111,139)(H,112,142)(H,113,141)(H,114,132)(H,115,133)(H,116,136)(H,117,143)(H,118,134)(H,119,138)(H,120,131)(H,121,135)(H,122,140)(H,144,145)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)/t54-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 | PDB
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| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229753
(CHEMBL4076870)Show SMILES CC(C)CC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C94H150N34O19S3/c1-52(2)26-27-63-81(138)113-62(24-14-37-111-94(105)106)80(137)123-69(84(141)116-61(23-13-36-110-93(103)104)79(136)121-67(89(146)147)44-55-45-112-58-20-9-8-18-56(55)58)47-149-40-31-74(131)126-49-125-50-127(51-126)75(132)32-41-150-48-70(85(142)115-59(21-11-34-108-91(99)100)77(134)118-64(82(139)117-63)28-29-72(96)129)124-87(144)71-25-15-38-128(71)88(145)66(42-53(3)4)120-78(135)60(22-12-35-109-92(101)102)114-83(140)65(43-54-16-6-5-7-17-54)119-86(143)68(46-148-39-30-73(125)130)122-76(133)57(95)19-10-33-107-90(97)98/h5-9,16-18,20,45,52-53,57,59-71,112H,10-15,19,21-44,46-51,95H2,1-4H3,(H2,96,129)(H,113,138)(H,114,140)(H,115,142)(H,116,141)(H,117,139)(H,118,134)(H,119,143)(H,120,135)(H,121,136)(H,122,133)(H,123,137)(H,124,144)(H,146,147)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)/t57-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-/m0/s1 | PDB
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| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22749
(1-(4-nitrophenyl)-2-phenylethane-1,2-dione | Benzi...)Show InChI InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H | PDB
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| 30.6 | -42.9 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229754
(CHEMBL4075523)Show SMILES CCCC[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H148N34O19S3/c1-4-5-21-58-76(133)113-62(26-15-37-110-93(104)105)80(137)122-68(83(140)116-61(25-14-36-109-92(102)103)79(136)120-66(88(145)146)44-54-45-111-57-22-10-9-19-55(54)57)47-148-40-31-73(130)125-49-124-50-126(51-125)74(131)32-41-149-48-69(84(141)115-59(23-12-34-107-90(98)99)77(134)117-63(81(138)112-58)28-29-71(95)128)123-86(143)70-27-16-38-127(70)87(144)65(42-52(2)3)119-78(135)60(24-13-35-108-91(100)101)114-82(139)64(43-53-17-7-6-8-18-53)118-85(142)67(46-147-39-30-72(124)129)121-75(132)56(94)20-11-33-106-89(96)97/h6-10,17-19,22,45,52,56,58-70,111H,4-5,11-16,20-21,23-44,46-51,94H2,1-3H3,(H2,95,128)(H,112,138)(H,113,133)(H,114,139)(H,115,141)(H,116,140)(H,117,134)(H,118,142)(H,119,135)(H,120,136)(H,121,132)(H,122,137)(H,123,143)(H,145,146)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
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| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22795
(1-[(4-chlorophenyl)methyl]-2,3-dihydro-1H-indole-2...)Show InChI InChI=1S/C15H10ClNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2 | PDB
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| 32 | -42.8 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
St. Jude Research Hospital
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 50: 1876-85 (2007)
Article DOI: 10.1021/jm061471k
BindingDB Entry DOI: 10.7270/Q2TX3CNK |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229875
(CHEMBL4077847)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O |r| Show InChI InChI=1S/C93H148N34O20S3/c1-50(2)39-63-81(139)112-61(19-11-34-110-93(104)105)79(137)122-68(83(141)115-60(18-10-33-109-92(102)103)78(136)120-66(88(146)147)42-53-43-111-57-15-6-5-13-55(53)57)45-149-37-28-73(131)125-47-124-48-126(49-125)74(132)29-38-150-46-69(84(142)114-58(16-8-31-107-90(98)99)76(134)116-62(80(138)117-63)25-26-71(95)129)123-86(144)70-20-12-35-127(70)87(145)65(40-51(3)4)119-77(135)59(17-9-32-108-91(100)101)113-82(140)64(41-52-21-23-54(128)24-22-52)118-85(143)67(44-148-36-27-72(124)130)121-75(133)56(94)14-7-30-106-89(96)97/h5-6,13,15,21-24,43,50-51,56,58-70,111,128H,7-12,14,16-20,25-42,44-49,94H2,1-4H3,(H2,95,129)(H,112,139)(H,113,140)(H,114,142)(H,115,141)(H,116,134)(H,117,138)(H,118,143)(H,119,135)(H,120,136)(H,121,133)(H,122,137)(H,123,144)(H,146,147)(H4,96,97,106)(H4,98,99,107)(H4,100,101,108)(H4,102,103,109)(H4,104,105,110)/t56-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1 | PDB
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| 32 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM22739
(1-(4-methylphenyl)-2-phenylethane-1,2-dione | Benz...)Show InChI InChI=1S/C15H12O2/c1-11-7-9-13(10-8-11)15(17)14(16)12-5-3-2-4-6-12/h2-10H,1H3 | PDB
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| 33.3 | -42.7 | n/a | n/a | n/a | n/a | n/a | 7.4 | 25 |
University of Mississippi
| Assay Description
CE inhibition was determined using a spectrophotometric multiwell plate assay with o-NPA as a substrate. The rate of change in absorbance at 420 nm w... |
J Med Chem 48: 2906-15 (2005)
Article DOI: 10.1021/jm049011j
BindingDB Entry DOI: 10.7270/Q2ZP44DR |
More data for this
Ligand-Target Pair | |
Coagulation factor XII
(Homo sapiens (Human)) | BDBM50229989
(CHEMBL4084518)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O |r| Show InChI InChI=1S/C82H138N32O18S3/c1-45(2)36-54-70(124)100-51(19-11-30-98-81(91)92)68(122)109-58(73(127)104-53(77(131)132)20-12-31-99-82(93)94)40-134-34-25-63(117)112-42-111-43-113(44-112)64(118)26-35-135-41-59(72(126)102-49(17-9-28-96-79(87)88)66(120)103-52(69(123)105-54)22-23-61(84)115)110-75(129)60-21-13-32-114(60)76(130)56(37-46(3)4)107-67(121)50(18-10-29-97-80(89)90)101-71(125)55(38-47-14-6-5-7-15-47)106-74(128)57(39-133-33-24-62(111)116)108-65(119)48(83)16-8-27-95-78(85)86/h5-7,14-15,45-46,48-60H,8-13,16-44,83H2,1-4H3,(H2,84,115)(H,100,124)(H,101,125)(H,102,126)(H,103,120)(H,104,127)(H,105,123)(H,106,128)(H,107,121)(H,108,119)(H,109,122)(H,110,129)(H,131,132)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)(H4,93,94,99)/t48-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+/m1/s1 | PDB
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| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Ecole Polytechnique F�d�rale de Lausanne (EPFL)
Curated by ChEMBL
| Assay Description
Inhibition of human beta factor 12a using fluorogenic substrate Boc-Gln-Gly-Arg-AMC preincubated for 10 mins followed by addition of substrate measur... |
J Med Chem 60: 1151-1158 (2017)
Article DOI: 10.1021/acs.jmedchem.6b01548
BindingDB Entry DOI: 10.7270/Q26D5W8V |
More data for this
Ligand-Target Pair | |
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