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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Coagulation factor XII' and Ligand = 'BDBM50229877'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))
BDBM50229877
PNG
(CHEMBL4103630)
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](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
Show InChI InChI=1/C87H144N34O19S3/c1-46(2)36-58-76(133)108-56(20-12-31-104-87(98)99)74(131)116-62(78(135)110-55(19-11-30-103-86(96)97)73(130)114-60(82(139)140)38-49-39-105-52-16-7-6-14-50(49)52)41-142-34-25-67(124)119-43-118-44-120(45-119)68(125)26-35-143-42-63(79(136)109-54(18-10-29-102-85(94)95)71(128)111-57(75(132)112-58)22-23-65(89)122)117-80(137)64-21-13-32-121(64)81(138)59(37-47(3)4)113-72(129)53(17-9-28-101-84(92)93)107-69(126)48(5)106-77(134)61(40-141-33-24-66(118)123)115-70(127)51(88)15-8-27-100-83(90)91/h6-7,14,16,39,46-48,51,53-64,105H,8-13,15,17-38,40-45,88H2,1-5H3,(H2,89,122)(H,106,134)(H,107,126)(H,108,133)(H,109,136)(H,110,135)(H,111,128)(H,112,132)(H,113,129)(H,114,130)(H,115,127)(H,116,131)(H,117,137)(H,139,140)(H4,90,91,100)(H4,92,93,101)(H4,94,95,102)(H4,96,97,103)(H4,98,99,104)/t48-,51-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/s2
PDB

UniProtKB/SwissProt

GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
132n/an/an/an/an/an/an/an/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