Found 242 hits with Last Name = 'heinis' and Initial = 'c' 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 |
|---|
Plasma kallikrein
(Homo sapiens (Human)) | BDBM50431213
(CHEMBL2332604)Show SMILES [#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@@H]-2-[#6]-[#16]-[#6]-c3cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H](-[#6]-c4ccc(-[#8])cc4)-[#7]-[#6]-1=O)-[#6](=O)-[#7]-[#6]-[#6](-[#8])=O)cc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-[#7])-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6](=O)-[#7]-1-[#6]-[#6]-[#6]-[#6@H]-1-[#6](=O)-[#7]-2)c3 |r| Show InChI InChI=1S/C59H82N16O15S3/c1-32-50(82)70-39(21-33-10-12-37(76)13-11-33)53(85)71-41(52(84)66-25-49(80)81)30-92-27-35-18-34-19-36(20-35)28-93-31-42(57(89)75-17-5-9-45(75)58(90)74-16-4-7-43(74)54(86)67-32)72-55(87)44-8-3-15-73(44)56(88)38(6-2-14-63-59(61)62)68-48(79)24-64-47(78)23-65-51(83)40(29-91-26-34)69-46(77)22-60/h10-13,18-20,32,38-45,76H,2-9,14-17,21-31,60H2,1H3,(H,64,78)(H,65,83)(H,66,84)(H,67,86)(H,68,79)(H,69,77)(H,70,82)(H,71,85)(H,72,87)(H,80,81)(H4,61,62,63)/t32-,38?,39-,40-,41-,42-,43-,44-,45-/m0/s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | 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 recombinant polyhistidine-tagged plasma kallikrein expressed in Escherichia coli XL1 blue using Z-FR-AMC as substrate by fluorime... |
J Med Chem 56: 3742-6 (2013)
Article DOI: 10.1021/jm400236j
BindingDB Entry DOI: 10.7270/Q2GX4CXF |
More data for this
Ligand-Target Pair | |
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 XI
(Homo sapiens (Human)) | BDBM50591671
(CHEMBL5191603)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)n2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N1)n2)C(C)C)[C@@H](C)O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598266
(CHEMBL5203652)Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O |r,wU:103.108,22.21,35.35,164.169,206.214,191.197,182.188,171.177,165.172,wD:138.143,115.121,47.48,26.26,94.99,146.152,155.160,(-10,15.01,;-10,13.47,;-8.67,12.71,;-8.67,11.17,;-7.34,10.39,;-7.34,8.85,;-6,8.09,;-6,6.54,;-4.67,5.77,;-4.67,4.23,;-3.33,3.46,;-3.33,1.92,;-2,1.15,;-2,-.38,;-.67,-1.15,;-.67,-2.69,;-2,-3.46,;.67,-3.46,;.67,-5,;2,-5.77,;2,-7.31,;3.33,-8.09,;3.33,-9.63,;2,-10.39,;.67,-9.63,;.67,-8.09,;-.67,-10.39,;-.67,-11.93,;.67,-12.71,;.67,-14.25,;2,-15.01,;-.67,-15.01,;-2,-9.63,;-3.33,-10.39,;-3.33,-11.93,;-4.67,-9.63,;-4.67,-8.09,;-6,-7.31,;-7.34,-8.08,;-8.66,-7.31,;-8.66,-5.77,;-10,-5.01,;-7.34,-5.01,;-6,-5.77,;-6,-10.39,;-7.34,-9.63,;-6.57,-8.29,;-8.67,-10.39,;-8.67,-11.93,;-7.34,-12.71,;-7.34,-14.25,;-6,-15.01,;-8.67,-15.01,;-10,-9.63,;-11.34,-10.39,;-11.34,-11.93,;-12.67,-9.63,;-14,-10.39,;-15.34,-9.63,;-16.67,-10.39,;-18.01,-9.63,;-19.34,-10.39,;-20.67,-9.63,;-22.01,-10.39,;-23.34,-9.63,;-24.68,-10.39,;-23.34,-8.09,;-24.67,-7.31,;-24.67,-5.78,;-23.34,-5.01,;-22.01,-5.77,;-22.01,-7.31,;-20.52,-5.37,;-19.43,-6.46,;-20.12,-3.89,;-23.34,-3.47,;-24.67,-2.7,;-26,-3.47,;-27.34,-2.69,;-27.34,-1.16,;-28.67,-.39,;-26.01,-.39,;-24.67,-1.16,;-23.34,-.39,;-22.01,-1.16,;-20.67,-.39,;-19.34,-1.16,;-18.01,-.39,;-19.34,-2.69,;-20.67,-3.47,;-22.01,-2.7,;4.67,-10.39,;4.67,-11.93,;6,-9.63,;7.33,-10.39,;7.33,-11.93,;8.67,-12.71,;8.67,-14.25,;10,-15.01,;7.33,-15.01,;8.67,-9.63,;8.67,-8.09,;10,-10.39,;11.34,-9.63,;11.34,-8.09,;12.67,-7.31,;12.67,-5.77,;14,-5.01,;15.33,-5.78,;16.67,-5.01,;15.33,-7.31,;14.01,-8.09,;12.67,-10.39,;12.67,-11.93,;14,-9.63,;15.34,-10.39,;15.34,-11.93,;16.67,-12.71,;16.67,-14.25,;15.34,-15.01,;18,-15.01,;16.67,-9.63,;18,-10.39,;16.67,-8.09,;18,-7.31,;19.34,-8.09,;20.67,-7.31,;22.01,-8.09,;23.34,-7.31,;24.67,-8.09,;26.01,-7.31,;26.01,-5.77,;27.34,-5,;24.67,-5,;24.67,-3.46,;23.34,-2.69,;23.34,-1.15,;22.01,-.38,;22.01,1.15,;20.67,1.92,;19.34,1.15,;19.34,-.38,;18,1.92,;16.67,1.15,;15.34,1.92,;15.34,3.46,;14,1.15,;14,-.38,;12.67,-1.15,;12.67,-2.69,;11.34,-3.46,;11.34,-5,;10,-2.69,;10,-1.15,;8.67,-.38,;7.33,-1.15,;7.33,-2.69,;6,-3.46,;4.67,-2.69,;6,-5,;4.67,-5.77,;6,-.38,;4.67,-1.15,;6,1.15,;4.67,1.92,;3.33,1.15,;3.33,-.38,;2,1.92,;4.67,3.46,;3.33,4.23,;6,4.23,;6,5.77,;4.67,6.54,;4.67,8.09,;3.33,8.85,;3.33,10.39,;2,11.17,;2,12.71,;.67,10.39,;7.33,6.54,;8.67,5.77,;7.33,8.09,;8.67,8.85,;8.67,10.39,;10,11.17,;10,12.71,;8.67,13.47,;11.34,13.47,;10,8.09,;10,6.54,;11.34,8.85,;12.67,8.09,;14,8.85,;14,10.39,;12.67,11.17,;12.67,12.7,;14.01,13.47,;14.01,15.01,;15.33,12.71,;15.33,11.17,;12.67,6.54,;11.34,5.77,;14,5.77,;15.41,6.4,;16.44,5.26,;15.67,3.92,;14.16,4.24,;12.78,3.42,;11.46,4.21,;12.78,1.88,;23.34,1.92,;23.34,3.46,;24.67,1.15,;26.01,1.92,;27.34,1.15,;28.67,1.92,;27.34,-.38,)| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Plasma kallikrein
(Homo sapiens (Human)) | BDBM218837
(TBMB-PK15 (10))Show InChI InChI=1S/C12H18S3/c1-13-7-10-4-11(8-14-2)6-12(5-10)9-15-3/h4-6H,7-9H2,1-3H3 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.30 | 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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598279
(CHEMBL5199103)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCc1cccc(CSC[C@H](NC(=O)[C@H](CO)NC2=O)C(O)=O)n1)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein 1-related peptidase b5
(Mus musculus) | BDBM50598266
(CHEMBL5203652)Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O |r,wU:103.108,22.21,35.35,164.169,206.214,191.197,182.188,171.177,165.172,wD:138.143,115.121,47.48,26.26,94.99,146.152,155.160,(-10,15.01,;-10,13.47,;-8.67,12.71,;-8.67,11.17,;-7.34,10.39,;-7.34,8.85,;-6,8.09,;-6,6.54,;-4.67,5.77,;-4.67,4.23,;-3.33,3.46,;-3.33,1.92,;-2,1.15,;-2,-.38,;-.67,-1.15,;-.67,-2.69,;-2,-3.46,;.67,-3.46,;.67,-5,;2,-5.77,;2,-7.31,;3.33,-8.09,;3.33,-9.63,;2,-10.39,;.67,-9.63,;.67,-8.09,;-.67,-10.39,;-.67,-11.93,;.67,-12.71,;.67,-14.25,;2,-15.01,;-.67,-15.01,;-2,-9.63,;-3.33,-10.39,;-3.33,-11.93,;-4.67,-9.63,;-4.67,-8.09,;-6,-7.31,;-7.34,-8.08,;-8.66,-7.31,;-8.66,-5.77,;-10,-5.01,;-7.34,-5.01,;-6,-5.77,;-6,-10.39,;-7.34,-9.63,;-6.57,-8.29,;-8.67,-10.39,;-8.67,-11.93,;-7.34,-12.71,;-7.34,-14.25,;-6,-15.01,;-8.67,-15.01,;-10,-9.63,;-11.34,-10.39,;-11.34,-11.93,;-12.67,-9.63,;-14,-10.39,;-15.34,-9.63,;-16.67,-10.39,;-18.01,-9.63,;-19.34,-10.39,;-20.67,-9.63,;-22.01,-10.39,;-23.34,-9.63,;-24.68,-10.39,;-23.34,-8.09,;-24.67,-7.31,;-24.67,-5.78,;-23.34,-5.01,;-22.01,-5.77,;-22.01,-7.31,;-20.52,-5.37,;-19.43,-6.46,;-20.12,-3.89,;-23.34,-3.47,;-24.67,-2.7,;-26,-3.47,;-27.34,-2.69,;-27.34,-1.16,;-28.67,-.39,;-26.01,-.39,;-24.67,-1.16,;-23.34,-.39,;-22.01,-1.16,;-20.67,-.39,;-19.34,-1.16,;-18.01,-.39,;-19.34,-2.69,;-20.67,-3.47,;-22.01,-2.7,;4.67,-10.39,;4.67,-11.93,;6,-9.63,;7.33,-10.39,;7.33,-11.93,;8.67,-12.71,;8.67,-14.25,;10,-15.01,;7.33,-15.01,;8.67,-9.63,;8.67,-8.09,;10,-10.39,;11.34,-9.63,;11.34,-8.09,;12.67,-7.31,;12.67,-5.77,;14,-5.01,;15.33,-5.78,;16.67,-5.01,;15.33,-7.31,;14.01,-8.09,;12.67,-10.39,;12.67,-11.93,;14,-9.63,;15.34,-10.39,;15.34,-11.93,;16.67,-12.71,;16.67,-14.25,;15.34,-15.01,;18,-15.01,;16.67,-9.63,;18,-10.39,;16.67,-8.09,;18,-7.31,;19.34,-8.09,;20.67,-7.31,;22.01,-8.09,;23.34,-7.31,;24.67,-8.09,;26.01,-7.31,;26.01,-5.77,;27.34,-5,;24.67,-5,;24.67,-3.46,;23.34,-2.69,;23.34,-1.15,;22.01,-.38,;22.01,1.15,;20.67,1.92,;19.34,1.15,;19.34,-.38,;18,1.92,;16.67,1.15,;15.34,1.92,;15.34,3.46,;14,1.15,;14,-.38,;12.67,-1.15,;12.67,-2.69,;11.34,-3.46,;11.34,-5,;10,-2.69,;10,-1.15,;8.67,-.38,;7.33,-1.15,;7.33,-2.69,;6,-3.46,;4.67,-2.69,;6,-5,;4.67,-5.77,;6,-.38,;4.67,-1.15,;6,1.15,;4.67,1.92,;3.33,1.15,;3.33,-.38,;2,1.92,;4.67,3.46,;3.33,4.23,;6,4.23,;6,5.77,;4.67,6.54,;4.67,8.09,;3.33,8.85,;3.33,10.39,;2,11.17,;2,12.71,;.67,10.39,;7.33,6.54,;8.67,5.77,;7.33,8.09,;8.67,8.85,;8.67,10.39,;10,11.17,;10,12.71,;8.67,13.47,;11.34,13.47,;10,8.09,;10,6.54,;11.34,8.85,;12.67,8.09,;14,8.85,;14,10.39,;12.67,11.17,;12.67,12.7,;14.01,13.47,;14.01,15.01,;15.33,12.71,;15.33,11.17,;12.67,6.54,;11.34,5.77,;14,5.77,;15.41,6.4,;16.44,5.26,;15.67,3.92,;14.16,4.24,;12.78,3.42,;11.46,4.21,;12.78,1.88,;23.34,1.92,;23.34,3.46,;24.67,1.15,;26.01,1.92,;27.34,1.15,;28.67,1.92,;27.34,-.38,)| | MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598286
(CHEMBL5198215)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC2=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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)) | 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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598284
(CHEMBL5176455)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC2=O)C(=O)N[C@@H](CC(O)=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 1.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598268
(CHEMBL5177587)Show SMILES CC(C)[C@H](NC(=O)[C@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CSCc4cccc(CSC[C@@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N5CCC[C@H]5C(=O)N3)n4)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)n2)C(O)=O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598282
(CHEMBL5205331)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC2=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50591673
(CHEMBL5198400)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50591672
(CHEMBL5184798)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(N)=O)C(C)C)[C@@H](C)O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598270
(CHEMBL5203034)Show SMILES CC(C)[C@H](NC(=O)[C@H]1CSCc2cccc(CSC[C@@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]3CSCc4cccc(CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N5CCC[C@H]5C(=O)N3)n4)C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)n2)C(O)=O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598278
(CHEMBL5192991)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)n2)NC(=O)CN |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50591674
(CHEMBL5173140)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N1CCC[C@H]1C(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9 |
More data for this
Ligand-Target Pair | |
Angiotensin-converting enzyme 2
(Homo sapiens (Human)) | BDBM50326045
(CHEMBL1240682)Show SMILES CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CC(O)=O)NC(=O)CN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(O)=O |r,wU:106.112,55.62,21.24,147.156,91.94,179.190,4.4,124.131,wD:153.162,175.187,190.203,8.7,43.54,37.41,27.35,15.18,138.147,154.165,160.169,110.115,68.70,79.81,(26.05,-7.23,;26.13,-5.69,;24.83,-4.85,;27.49,-4.99,;27.57,-3.46,;28.94,-2.76,;30.27,-3.54,;30.25,-5.08,;31.52,-2.65,;31.53,-1.11,;33,-.64,;33.89,-1.89,;32.98,-3.13,;33.67,-4.51,;32.88,-5.83,;35.21,-4.52,;35.99,-3.2,;37.53,-3.21,;35.96,-5.86,;37.5,-5.87,;38.28,-4.55,;38.26,-7.21,;37.48,-8.54,;38.23,-9.88,;39.8,-7.22,;40.58,-5.9,;39.82,-4.56,;42.12,-5.92,;42.78,-4.52,;41.91,-3.26,;40.37,-3.21,;39.94,-1.74,;41.21,-.87,;42.43,-1.81,;42.88,-7.25,;44.42,-7.27,;45.19,-5.94,;45.17,-8.61,;46.71,-8.62,;47.5,-7.31,;44.39,-9.93,;45.15,-11.27,;44.37,-12.6,;46.69,-11.28,;47.47,-9.96,;49.01,-9.98,;49.79,-8.65,;51.33,-8.66,;52.09,-10,;53.64,-10.02,;51.3,-11.33,;49.77,-11.31,;47.44,-12.63,;46.66,-13.96,;45.12,-13.94,;47.42,-15.29,;48.96,-15.31,;49.74,-13.98,;51.29,-14,;48.98,-12.64,;46.64,-16.62,;45.1,-16.6,;44.32,-17.93,;44.35,-15.27,;42.81,-15.25,;26.27,-2.62,;26.36,-1.08,;24.9,-3.31,;23.6,-2.48,;23.57,-.95,;22.22,-.2,;22.2,1.35,;20.86,2.11,;20.82,3.65,;22.14,4.44,;19.48,4.41,;22.23,-3.18,;22.15,-4.72,;20.94,-2.34,;19.56,-3.04,;18.27,-2.2,;16.9,-2.9,;15.61,-2.07,;14.23,-2.77,;14.16,-4.3,;12.81,-4.98,;15.45,-5.14,;16.82,-4.45,;19.49,-4.58,;20.78,-5.41,;18.11,-5.27,;18.02,-6.8,;19.74,-7.82,;19.73,-9.36,;21.05,-10.15,;21.03,-11.69,;19.69,-12.44,;19.69,-13.96,;18.36,-11.66,;18.39,-10.12,;16.24,-7.72,;14.96,-6.88,;16.08,-9.25,;17.22,-10.47,;16.41,-11.95,;14.76,-11.64,;14.83,-10.1,;13.48,-9.35,;13.46,-7.8,;12.16,-10.14,;10.81,-9.4,;10.78,-7.87,;9.43,-7.12,;8.19,-8.02,;6.94,-7.12,;7.43,-5.66,;6.65,-4.32,;7.43,-2.99,;8.96,-2.98,;9.73,-4.32,;8.97,-5.66,;9.49,-10.2,;9.52,-11.73,;8.14,-9.44,;6.82,-10.23,;6.85,-11.77,;5.53,-12.56,;4.26,-11.68,;3.04,-12.62,;3.55,-14.07,;2.81,-15.42,;3.61,-16.73,;5.14,-16.7,;5.88,-15.35,;5.08,-14.04,;5.48,-9.48,;5.45,-7.94,;4.15,-10.26,;2.78,-9.54,;2.77,-7.99,;1.41,-7.26,;1.38,-5.71,;.03,-4.97,;.03,-3.4,;1.47,-10.32,;1.49,-11.86,;.13,-9.56,;-1.18,-10.37,;-1.15,-11.9,;-2.49,-12.7,;-2.54,-9.62,;-2.56,-8.08,;-3.85,-10.41,;-5.19,-9.66,;-5.21,-8.12,;-3.91,-7.33,;-6.56,-7.36,;-6.52,-10.46,;-6.49,-12,;-7.86,-9.7,;-9.19,-10.48,;-10.54,-9.74,;-10.56,-8.2,;-9.24,-7.41,;-9.27,-5.88,;-10.64,-5.13,;-10.63,-3.57,;-11.94,-5.92,;-11.91,-7.45,;-9.16,-12.03,;-7.82,-12.77,;-10.34,-13.01,;-11.99,-12.72,;-12.8,-14.2,;-11.64,-15.41,;-10.36,-14.51,;-9.08,-15.37,;-7.74,-14.61,;-9.07,-16.91,;-7.76,-17.71,;-6.42,-16.97,;-5.09,-17.75,;-3.72,-16.98,;-5.1,-19.29,;-7.78,-19.26,;-6.45,-20.05,;-8.97,-20.22,;-10.61,-19.91,;-11.45,-21.38,;-10.29,-22.6,;-9,-21.72,;-7.67,-22.47,;-6.33,-21.64,;-7.62,-24,)| Show InChI InChI=1S/C128H168N30O34S2/c1-66(2)47-85(145-119(183)100-22-13-45-157(100)126(190)96(62-160)151-117(181)97(63-193)153-114(178)90(54-74-60-133-65-137-74)144-116(180)95(61-159)150-111(175)87(49-69-27-35-76(163)36-28-69)142-115(179)91(55-104(167)168)138-103(166)57-130)109(173)140-84(20-10-42-134-128(131)132)107(171)141-86(48-68-25-33-75(162)34-26-68)110(174)147-92(50-70-29-37-77(164)38-30-70)123(187)155-43-11-21-99(155)120(184)146-89(53-73-59-136-82-18-7-5-16-80(73)82)113(177)143-88(52-72-58-135-81-17-6-4-15-79(72)81)112(176)139-83(19-8-9-41-129)108(172)152-98(64-194)118(182)154-106(67(3)161)122(186)149-93(51-71-31-39-78(165)40-32-71)124(188)156-44-12-23-101(156)121(185)148-94(56-105(169)170)125(189)158-46-14-24-102(158)127(191)192/h4-7,15-18,25-40,58-60,65-67,83-102,106,135-136,159-165,193-194H,8-14,19-24,41-57,61-64,129-130H2,1-3H3,(H,133,137)(H,138,166)(H,139,176)(H,140,173)(H,141,171)(H,142,179)(H,143,177)(H,144,180)(H,145,183)(H,146,184)(H,147,174)(H,148,185)(H,149,186)(H,150,175)(H,151,181)(H,152,172)(H,153,178)(H,154,182)(H,167,168)(H,169,170)(H,191,192)(H4,131,132,134)/t67-,83+,84+,85+,86+,87+,88+,89+,90+,91-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,106+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Laboratory of Molecular Biology, Medical Research Council
Curated by ChEMBL
| Assay Description
Binding affinity to angiotensin converting enzyme 2 |
Nat Chem Biol 5: 502-7 (2009)
Article DOI: 10.1038/nchembio.184
BindingDB Entry DOI: 10.7270/Q2Z60P9P |
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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598283
(CHEMBL5174330)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC2=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598280
(CHEMBL5175408)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC2=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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 | |
Kallikrein-7
(Mus musculus) | BDBM50598266
(CHEMBL5203652)Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O |r,wU:103.108,22.21,35.35,164.169,206.214,191.197,182.188,171.177,165.172,wD:138.143,115.121,47.48,26.26,94.99,146.152,155.160,(-10,15.01,;-10,13.47,;-8.67,12.71,;-8.67,11.17,;-7.34,10.39,;-7.34,8.85,;-6,8.09,;-6,6.54,;-4.67,5.77,;-4.67,4.23,;-3.33,3.46,;-3.33,1.92,;-2,1.15,;-2,-.38,;-.67,-1.15,;-.67,-2.69,;-2,-3.46,;.67,-3.46,;.67,-5,;2,-5.77,;2,-7.31,;3.33,-8.09,;3.33,-9.63,;2,-10.39,;.67,-9.63,;.67,-8.09,;-.67,-10.39,;-.67,-11.93,;.67,-12.71,;.67,-14.25,;2,-15.01,;-.67,-15.01,;-2,-9.63,;-3.33,-10.39,;-3.33,-11.93,;-4.67,-9.63,;-4.67,-8.09,;-6,-7.31,;-7.34,-8.08,;-8.66,-7.31,;-8.66,-5.77,;-10,-5.01,;-7.34,-5.01,;-6,-5.77,;-6,-10.39,;-7.34,-9.63,;-6.57,-8.29,;-8.67,-10.39,;-8.67,-11.93,;-7.34,-12.71,;-7.34,-14.25,;-6,-15.01,;-8.67,-15.01,;-10,-9.63,;-11.34,-10.39,;-11.34,-11.93,;-12.67,-9.63,;-14,-10.39,;-15.34,-9.63,;-16.67,-10.39,;-18.01,-9.63,;-19.34,-10.39,;-20.67,-9.63,;-22.01,-10.39,;-23.34,-9.63,;-24.68,-10.39,;-23.34,-8.09,;-24.67,-7.31,;-24.67,-5.78,;-23.34,-5.01,;-22.01,-5.77,;-22.01,-7.31,;-20.52,-5.37,;-19.43,-6.46,;-20.12,-3.89,;-23.34,-3.47,;-24.67,-2.7,;-26,-3.47,;-27.34,-2.69,;-27.34,-1.16,;-28.67,-.39,;-26.01,-.39,;-24.67,-1.16,;-23.34,-.39,;-22.01,-1.16,;-20.67,-.39,;-19.34,-1.16,;-18.01,-.39,;-19.34,-2.69,;-20.67,-3.47,;-22.01,-2.7,;4.67,-10.39,;4.67,-11.93,;6,-9.63,;7.33,-10.39,;7.33,-11.93,;8.67,-12.71,;8.67,-14.25,;10,-15.01,;7.33,-15.01,;8.67,-9.63,;8.67,-8.09,;10,-10.39,;11.34,-9.63,;11.34,-8.09,;12.67,-7.31,;12.67,-5.77,;14,-5.01,;15.33,-5.78,;16.67,-5.01,;15.33,-7.31,;14.01,-8.09,;12.67,-10.39,;12.67,-11.93,;14,-9.63,;15.34,-10.39,;15.34,-11.93,;16.67,-12.71,;16.67,-14.25,;15.34,-15.01,;18,-15.01,;16.67,-9.63,;18,-10.39,;16.67,-8.09,;18,-7.31,;19.34,-8.09,;20.67,-7.31,;22.01,-8.09,;23.34,-7.31,;24.67,-8.09,;26.01,-7.31,;26.01,-5.77,;27.34,-5,;24.67,-5,;24.67,-3.46,;23.34,-2.69,;23.34,-1.15,;22.01,-.38,;22.01,1.15,;20.67,1.92,;19.34,1.15,;19.34,-.38,;18,1.92,;16.67,1.15,;15.34,1.92,;15.34,3.46,;14,1.15,;14,-.38,;12.67,-1.15,;12.67,-2.69,;11.34,-3.46,;11.34,-5,;10,-2.69,;10,-1.15,;8.67,-.38,;7.33,-1.15,;7.33,-2.69,;6,-3.46,;4.67,-2.69,;6,-5,;4.67,-5.77,;6,-.38,;4.67,-1.15,;6,1.15,;4.67,1.92,;3.33,1.15,;3.33,-.38,;2,1.92,;4.67,3.46,;3.33,4.23,;6,4.23,;6,5.77,;4.67,6.54,;4.67,8.09,;3.33,8.85,;3.33,10.39,;2,11.17,;2,12.71,;.67,10.39,;7.33,6.54,;8.67,5.77,;7.33,8.09,;8.67,8.85,;8.67,10.39,;10,11.17,;10,12.71,;8.67,13.47,;11.34,13.47,;10,8.09,;10,6.54,;11.34,8.85,;12.67,8.09,;14,8.85,;14,10.39,;12.67,11.17,;12.67,12.7,;14.01,13.47,;14.01,15.01,;15.33,12.71,;15.33,11.17,;12.67,6.54,;11.34,5.77,;14,5.77,;15.41,6.4,;16.44,5.26,;15.67,3.92,;14.16,4.24,;12.78,3.42,;11.46,4.21,;12.78,1.88,;23.34,1.92,;23.34,3.46,;24.67,1.15,;26.01,1.92,;27.34,1.15,;28.67,1.92,;27.34,-.38,)| | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 4.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598281
(CHEMBL5194536)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](Cc1c[nH]c3ccccc13)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCC(=O)CSC[C@H](NC2=O)C(O)=O)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598273
(CHEMBL5194019)Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC1=O)C(O)=O)n2)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598269
(CHEMBL5209454)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCc1cccc(CSC[C@H](NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2CSCc3cccc(CSC[C@H](NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N[C@@H](Cc2cnc[nH]2)C(O)=O)n3)n1)NC(=O)[C@H](C)N)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598274
(CHEMBL5172150)Show SMILES CC(C)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC1=O)C(O)=O)n2)NC(=O)CN)[C@@H](C)O |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 6.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
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
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598267
(CHEMBL5192120)Show SMILES C[C@@H](O)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSCc2cccc(CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1)n2)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@H]1CSCc2cccc(CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)C(=O)N[C@@H](CC(N)=O)C(O)=O)n2 |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50598311
(CHEMBL5185665)Show SMILES CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H]2CCCN2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(=O)NCC(N)=O |r,wU:200.208,195.203,187.195,175.182,167.174,159.164,103.108,22.21,35.35,wD:155.161,146.151,138.143,115.121,47.48,26.26,94.99,(-10,15.01,;-10,13.48,;-8.67,12.7,;-8.67,11.16,;-7.34,10.39,;-7.34,8.85,;-6,8.08,;-6,6.54,;-4.67,5.77,;-4.67,4.23,;-3.33,3.46,;-3.33,1.92,;-2,1.15,;-2,-.38,;-.67,-1.15,;-.67,-2.69,;-2,-3.46,;.67,-3.46,;.67,-5,;2,-5.77,;2,-7.31,;3.33,-8.08,;3.33,-9.62,;2,-10.39,;.67,-9.62,;.67,-8.08,;-.67,-10.39,;-.67,-11.93,;.67,-12.7,;.67,-14.24,;2,-15.01,;-.67,-15.01,;-2,-9.62,;-3.33,-10.39,;-3.33,-11.93,;-4.67,-9.62,;-4.67,-8.08,;-6,-7.31,;-6,-5.77,;-7.34,-5.01,;-8.67,-5.78,;-10,-5.01,;-8.67,-7.32,;-7.34,-8.08,;-6,-10.39,;-7.34,-9.62,;-6.57,-8.29,;-8.67,-10.39,;-8.67,-11.93,;-7.34,-12.7,;-7.34,-14.24,;-6,-15.01,;-8.67,-15.01,;-10,-9.62,;-11.34,-10.39,;-11.34,-11.93,;-12.67,-9.62,;-14,-10.39,;-15.34,-9.62,;-16.67,-10.39,;-18.01,-9.62,;-19.34,-10.39,;-20.67,-9.62,;-22.01,-10.39,;-23.34,-9.62,;-24.67,-10.39,;-23.34,-8.08,;-24.67,-7.31,;-24.67,-5.78,;-23.34,-5.01,;-22.01,-5.77,;-22.01,-7.31,;-20.52,-5.37,;-19.43,-6.46,;-20.12,-3.89,;-23.34,-3.47,;-24.67,-2.7,;-26,-3.47,;-27.34,-2.7,;-27.34,-1.16,;-28.67,-.39,;-26.01,-.39,;-24.67,-1.16,;-23.34,-.39,;-22,-1.16,;-20.67,-.39,;-19.34,-1.16,;-18.01,-.39,;-19.34,-2.69,;-20.67,-3.47,;-22,-2.7,;4.67,-10.39,;4.67,-11.93,;6,-9.62,;7.33,-10.39,;7.33,-11.93,;8.67,-12.7,;8.67,-14.24,;10,-15.01,;7.33,-15.01,;8.67,-9.62,;8.67,-8.08,;10,-10.39,;11.34,-9.62,;11.34,-8.08,;12.67,-7.31,;12.67,-5.77,;14,-5.01,;15.33,-5.78,;16.67,-5.01,;15.33,-7.31,;14.01,-8.09,;12.67,-10.39,;12.67,-11.93,;14,-9.62,;15.34,-10.39,;15.34,-11.93,;16.67,-12.7,;16.67,-14.24,;15.34,-15.01,;18,-15.01,;16.67,-9.62,;18,-10.39,;16.67,-8.08,;18,-7.31,;19.34,-8.08,;20.67,-7.31,;22,-8.08,;23.34,-7.31,;24.67,-8.08,;26.01,-7.31,;26.01,-5.77,;27.34,-5,;24.67,-5,;24.67,-3.46,;23.34,-2.69,;23.34,-1.15,;22,-.38,;22,1.15,;20.67,1.92,;19.34,1.15,;19.34,-.38,;18,1.92,;16.67,1.15,;15.34,1.92,;15.34,3.46,;14,1.15,;14,-.38,;12.67,-1.15,;12.67,-2.69,;11.34,-3.46,;11.34,-5,;10,-2.69,;10,-1.15,;8.67,-.38,;7.33,-1.15,;7.33,-2.69,;6,-3.46,;4.67,-2.69,;6,-5,;4.76,-5.91,;5.23,-7.37,;6.77,-7.37,;7.25,-5.91,;6,-.38,;4.67,-1.15,;6,1.15,;4.67,1.92,;3.33,1.15,;2,1.92,;2,3.46,;.67,1.15,;4.67,3.46,;3.33,4.23,;6,4.23,;6,5.77,;4.67,6.54,;4.67,8.08,;6.01,8.86,;6.01,10.4,;4.67,11.16,;4.67,12.7,;3.33,10.39,;3.33,8.86,;7.33,6.54,;8.67,5.77,;7.33,8.08,;8.67,8.85,;8.67,10.39,;10,11.16,;10,12.7,;11.34,13.48,;10,8.08,;10,6.54,;11.34,8.85,;12.67,8.08,;14,8.85,;12.67,6.54,;11.34,5.77,;14,5.77,;14.16,4.24,;15.65,4.64,;16.05,6.13,;17.54,6.53,;17.94,8.02,;19.42,8.41,;19.82,9.9,;20.51,7.33,;12.67,3.46,;11.34,4.23,;12.67,1.92,;23.34,1.92,;23.34,3.46,;24.67,1.15,;26.01,1.92,;27.34,1.15,;28.67,1.92,;27.34,-.38,)| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
More data for this
Ligand-Target Pair | |
Coagulation factor XI
(Homo sapiens (Human)) | BDBM50591676
(CHEMBL5202369)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CSC\C=C\CSC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H]1CSC\C=C\CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC1=O)C(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r,t:16,108| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00056
BindingDB Entry DOI: 10.7270/Q26977J9 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50598297
(CHEMBL5198206)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H](N)CCCNC(N)=N |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 8.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50598292
(CHEMBL5173572)Show SMILES [H][C@@]12CCCN1C(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC2=O)C(=O)N[C@@H](CCC(N)=O)C(O)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(C)C |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 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 | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50598306
(CHEMBL5173148)Show SMILES CSCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)CSC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC1=O)C(=O)N[C@@H](CO)C(O)=O)NC(=O)[C@@H]1CCCN1 |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
Kallikrein-5
(Homo sapiens (Human)) | BDBM50598276
(CHEMBL5181364)Show SMILES C[C@@H](O)[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O)n2)NC(=O)CN |r| | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50598296
(CHEMBL5179139)Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H](N)CCC(N)=O |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| 12 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c00306
BindingDB Entry DOI: 10.7270/Q2M049H5 |
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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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)) | 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
KEGG
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 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 | |
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