BDBM50229983 CHEMBL4091636

SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(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

InChI Key: InChIKey=NPUIFFLGPCSFIU-DTHCQXTISA-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 = 50229983   

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))	BDBM50229983 (CHEMBL4091636) Show SMILES CC(C)C[C@@H]1NC(=O)[C@H](CC(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/C92H146N34O19S3/c1-50(2)38-61-79(136)111-60(24-14-33-109-92(103)104)78(135)121-67(82(139)114-59(23-13-32-108-91(101)102)77(134)119-65(87(144)145)41-53-43-110-56-20-9-8-18-54(53)56)45-147-36-27-72(129)124-47-123-48-125(49-124)73(130)28-37-148-46-68(83(140)113-57(21-11-30-106-89(97)98)75(132)117-63(42-70(94)127)81(138)115-61)122-85(142)69-25-15-34-126(69)86(143)64(39-51(3)4)118-76(133)58(22-12-31-107-90(99)100)112-80(137)62(40-52-16-6-5-7-17-52)116-84(141)66(44-146-35-26-71(123)128)120-74(131)55(93)19-10-29-105-88(95)96/h5-9,16-18,20,43,50-51,55,57-69,110H,10-15,19,21-42,44-49,93H2,1-4H3,(H2,94,127)(H,111,136)(H,112,137)(H,113,140)(H,114,139)(H,115,138)(H,116,141)(H,117,132)(H,118,133)(H,119,134)(H,120,131)(H,121,135)(H,122,142)(H,144,145)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)/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	PubMed	1.00E+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) BindingDB Entry DOI: 10.7270/Q26D5W8V
					More data for this Ligand-Target Pair