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BDBM50229743 CHEMBL4071691

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

InChI Key: InChIKey=WGDLYTYYBVYNGF-IBIYWHNXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229743   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Coagulation factor XII


(Homo sapiens (Human))		BDBM50229743
PNG
(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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 6n/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)


BindingDB Entry DOI: 10.7270/Q26D5W8V
More data for this
Ligand-Target Pair