BDBM50229994 CHEMBL4095870

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

InChI Key: InChIKey=SWAGMALDHAULQH-FEGNYBJTSA-N

Data: 1 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50229994   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
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 UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	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) BindingDB Entry DOI: 10.7270/Q26D5W8V
					More data for this Ligand-Target Pair