BDBM50010438 Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetrahydroxy-5,5'-diisopropyl-3,3'-dimethyl-[2,2']binaphthalenyl-1-yl ester::CHEMBL51778

SMILES: CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O

InChI Key: InChIKey=PJGMFCLYZJAAEP-UHFFFAOYSA-N

Data: 3 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 3 hits for monomerid = 50010438   

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
Lactate dehydrogenase A (LDHA) (Homo sapiens (Human))	BDBM50010438 (Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetr...) Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O |(.71,-9.15,;2.04,-8.36,;3.37,-9.15,;2.04,-6.82,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;4.67,-3.74,;4.67,-2.2,;6,-1.42,;7.33,-2.18,;5.98,.12,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;8.89,-1.1,;7.4,-1.49,;9.29,.39,)| Show InChI InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH5 in presence of NADH				J Med Chem 59: 487-96 (2016) BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair
Aldose reductase (AR) (Homo sapiens (Human))	BDBM50010438 (Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetr...) Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O |(.71,-9.15,;2.04,-8.36,;3.37,-9.15,;2.04,-6.82,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;4.67,-3.74,;4.67,-2.2,;6,-1.42,;7.33,-2.18,;5.98,.12,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;8.89,-1.1,;7.4,-1.49,;9.29,.39,)| Show InChI InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of New Mexico School of Medicine Curated by ChEMBL					Assay Description The compound was tested for inhibitory activity against aldose reductase from human placenta				J Med Chem 34: 3301-5 (1991) BindingDB Entry DOI: 10.7270/Q2VM4B7C
					More data for this Ligand-Target Pair
Lactate dehydrogenase B (LDHB) (Homo sapiens (Human))	BDBM50010438 (Acetic acid 1'-acetoxy-8,8'-dicyano-6,7,6',7'-tetr...) Show SMILES CC(C)c1c(O)c(O)c(C#N)c2c(OC(C)=O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c2c1OC(C)=O |(.71,-9.15,;2.04,-8.36,;3.37,-9.15,;2.04,-6.82,;.71,-6.07,;-.65,-6.84,;.71,-4.51,;-.65,-3.72,;2.04,-3.74,;2.04,-2.2,;2.04,-.66,;3.37,-4.51,;4.67,-3.74,;4.67,-2.2,;6,-1.42,;7.33,-2.18,;5.98,.12,;6,-4.51,;6,-6.07,;6,-7.17,;4.67,-6.82,;3.37,-6.07,;8.66,-4.51,;8.66,-6.07,;8.68,-7.17,;9.99,-6.82,;11.29,-6.07,;12.61,-6.82,;12.61,-8.36,;13.96,-9.15,;11.29,-9.15,;13.96,-6.07,;15.31,-6.84,;13.96,-4.51,;15.31,-3.72,;12.61,-3.74,;12.61,-2.2,;12.61,-.66,;11.29,-4.51,;9.99,-3.74,;9.99,-2.2,;8.89,-1.1,;7.4,-1.49,;9.29,.39,)| Show InChI InChI=1S/C34H32N2O8/c1-13(2)23-19-9-15(5)25(33(43-17(7)37)27(19)21(11-35)29(39)31(23)41)26-16(6)10-20-24(14(3)4)32(42)30(40)22(12-36)28(20)34(26)44-18(8)38/h9-10,13-14,39-42H,1-8H3	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
National Cancer Institute-CRO Curated by ChEMBL					Assay Description Competitive inhibition of human LDH1 in presence of NADH				J Med Chem 59: 487-96 (2016) BindingDB Entry DOI: 10.7270/Q2B27X41
					More data for this Ligand-Target Pair