BDBM50089452 CHEMBL3578201

SMILES: OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(O)=O

InChI Key: InChIKey=HNPUHOJFAXMPAU-GTMCEHENSA-N

Data: 1 KI

PDB links: 1 PDB ID matches this monomer.

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 = 50089452   

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
Glutamate carboxypeptidase II (Homo sapiens (Human))	BDBM50089452 (CHEMBL3578201) Show SMILES OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN(Cc1ccc(Br)cc1)C(=O)c1ccc(nc1)N1CCN(CC1)c1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(C(O)=O)c(c1)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(O)=O)C(O)=O |r,wU:5.5,wD:10.9,(14.8,28.06,;14.79,26.82,;15.85,26.2,;13.45,26.06,;12.12,26.84,;10.78,26.08,;9.45,26.86,;8.11,26.1,;8.1,24.87,;6.78,26.88,;5.44,26.12,;4.11,26.9,;2.77,26.14,;1.44,26.92,;.1,26.16,;-1.22,26.94,;-1.21,28.49,;.13,29.24,;.15,30.78,;1.49,31.54,;2.82,30.75,;3.89,31.36,;2.8,29.21,;1.46,28.46,;-2.57,26.19,;-3.63,26.81,;-2.58,24.65,;-3.92,23.89,;-3.93,22.35,;-2.6,21.57,;-1.26,22.33,;-1.25,23.87,;-2.61,20.02,;-3.95,19.26,;-3.96,17.72,;-2.63,16.94,;-1.29,17.71,;-1.28,19.25,;-2.64,15.4,;-3.97,14.64,;-3.98,13.1,;-2.65,12.32,;-1.31,13.09,;-1.31,14.63,;-2.65,10.78,;-3.99,10.02,;-3.99,8.48,;-2.66,7.7,;-1.33,8.47,;-1.32,10.01,;-2.66,6.16,;-3.73,5.55,;-1.33,5.39,;0,6.16,;1.34,5.39,;1.34,3.85,;2.67,3.09,;2.68,2.06,;3.74,3.7,;0,3.08,;-1.33,3.85,;,1.54,;1.31,.77,;2.67,1.54,;4,.77,;4,-.77,;5.07,-1.39,;2.67,-1.54,;1.31,-.77,;,-1.54,;-1.33,-.77,;-2.67,-1.54,;-4,-.77,;-5.07,-1.39,;-4,.77,;-2.67,1.54,;-1.33,.77,;5.43,24.58,;4.36,23.97,;6.5,23.96,;10.77,24.54,;11.83,23.92,;9.69,23.94,)| Show InChI InChI=1S/C60H59BrN8O14/c61-39-8-4-36(5-9-39)35-69(22-2-1-3-48(58(78)79)63-60(82)64-49(59(80)81)19-21-53(72)73)56(75)38-7-20-52(62-34-38)67-27-23-65(24-28-67)40-10-12-41(13-11-40)66-25-29-68(30-26-66)55(74)37-6-16-44(57(76)77)47(31-37)54-45-17-14-42(70)32-50(45)83-51-33-43(71)15-18-46(51)54/h4-18,20,31-34,48-49,70H,1-3,19,21-30,35H2,(H,72,73)(H,76,77)(H,78,79)(H,80,81)(H2,63,64,82)/t48-,49-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.00860	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Academy of Sciences of the Czech Republic Curated by ChEMBL					Assay Description Inhibition of antiTEV-tagged GCP2 extracellular portion (aa 44-750) (unknown origin) using folyl-di-L-glutamate as substrate by HPLC-based enzymatic ...				J Med Chem 58: 4357-63 (2015) Article DOI: 10.1021/acs.jmedchem.5b00278 BindingDB Entry DOI: 10.7270/Q2DR2X70
					More data for this Ligand-Target Pair				3D Structure (crystal)