BDBM50431226 CHEMBL2332608

SMILES: CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O

InChI Key: InChIKey=UQJJFGSTWVWOKQ-RNSVJONMSA-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 = 50431226   

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
Factor XIIa (Homo sapiens (Human))	BDBM50431226 (CHEMBL2332608) Show SMILES CC(C)[C@H](N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O |r,wU:8.7,14.13,30.29,50.50,70.72,85.87,wD:3.3,21.20,39.38,56.56,99.103,108.114,(12.23,-20.56,;10.89,-21.32,;10.89,-22.87,;9.56,-20.56,;8.23,-21.33,;9.56,-19.02,;8.23,-18.25,;10.89,-18.25,;10.89,-16.71,;9.56,-15.94,;9.56,-14.4,;12.23,-15.94,;13.57,-16.71,;12.23,-14.41,;13.57,-13.63,;13.57,-12.1,;12.24,-11.33,;14.9,-11.33,;14.9,-14.41,;14.9,-15.95,;16.23,-13.64,;17.57,-14.41,;17.57,-15.95,;18.9,-16.72,;18.9,-18.26,;17.56,-19.03,;20.23,-19.03,;18.9,-13.64,;18.9,-12.1,;20.23,-14.41,;21.57,-13.64,;21.57,-12.11,;22.9,-11.34,;22.9,-9.8,;24.23,-9.03,;24.23,-7.49,;22.9,-14.41,;22.9,-15.96,;24.23,-13.65,;25.56,-14.42,;25.56,-15.96,;26.9,-16.73,;28.23,-15.96,;29.56,-16.73,;29.56,-18.27,;28.23,-19.04,;26.9,-18.27,;26.9,-13.65,;26.9,-12.11,;28.23,-14.42,;29.56,-13.65,;29.56,-12.12,;30.89,-11.34,;30.89,-14.42,;30.89,-15.96,;32.23,-13.65,;33.56,-14.43,;33.56,-15.97,;34.89,-16.74,;36.3,-16.12,;37.32,-17.26,;36.55,-18.59,;37.03,-20.05,;36,-21.2,;34.49,-20.87,;34.02,-19.41,;35.05,-18.27,;34.89,-13.66,;34.89,-12.12,;36.22,-14.43,;37.56,-13.66,;37.56,-12.12,;38.89,-11.35,;38.89,-9.82,;40.23,-9.05,;40.23,-7.51,;38.9,-6.74,;41.57,-6.74,;38.89,-14.43,;38.89,-15.97,;40.22,-13.66,;41.56,-14.43,;42.89,-13.67,;42.89,-12.13,;44.23,-14.44,;45.55,-13.67,;45.55,-12.13,;46.89,-11.36,;48.3,-12,;49.33,-10.85,;48.56,-9.52,;49.03,-8.06,;48.01,-6.91,;46.5,-7.23,;46.03,-8.7,;47.05,-9.84,;46.89,-14.44,;46.89,-15.98,;48.22,-13.67,;49.56,-14.44,;49.56,-15.98,;50.88,-16.75,;50.88,-13.68,;50.88,-12.14,;52.22,-14.45,;52.52,-16.11,;54.18,-16.34,;54.92,-14.83,;53.64,-13.95,;53.84,-12.43,;55.26,-11.84,;52.61,-11.49,)| Show InChI InChI=1S/C74H106N20O15S3/c1-39(2)60(77)70(105)91-55(37-111)69(104)93-61(40(3)4)71(106)87-50(25-26-58(76)95)64(99)86-49(22-12-13-27-75)63(98)88-51(30-41-16-6-5-7-17-41)65(100)90-54(36-110)68(103)89-53(32-43-34-82-47-21-11-9-19-45(43)47)67(102)85-48(23-14-28-80-74(78)79)62(97)83-35-59(96)84-52(31-42-33-81-46-20-10-8-18-44(42)46)66(101)92-56(38-112)72(107)94-29-15-24-57(94)73(108)109/h5-11,16-21,33-34,39-40,48-57,60-61,81-82,110-112H,12-15,22-32,35-38,75,77H2,1-4H3,(H2,76,95)(H,83,97)(H,84,96)(H,85,102)(H,86,99)(H,87,106)(H,88,98)(H,89,103)(H,90,100)(H,91,105)(H,92,101)(H,93,104)(H,108,109)(H4,78,79,80)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,57-,60-,61-/m0/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid UniChem Similars	Article PubMed	>7.50E+4	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 biotinylated beta factor 12a expressed in Escherichia coli TG1 using Z-Gly-Gly-Arg-AMC as substrate assessed as residual activity...				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