BDBM50149294 CHEMBL3769578

SMILES: CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1

InChI Key: InChIKey=QNFWRHKLBLSSPB-MRXNPFEDSA-N

Data: 6 IC50

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 6 hits for monomerid = 50149294   

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
Solute carrier family 13 member 5 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.62E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 13 member 2 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaDC1 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair
Solute carrier family 13 member 5 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	410	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 13 member 5 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	501	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaCT (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 13 member 5 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaCT in human hepatocytes assessed as [14C]-citrate uptake after 30 mins by scintillation counting method				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair				3D Structure (crystal)
Solute carrier family 13 member 3 (Homo sapiens (Human))	BDBM50149294 (CHEMBL3769578) Show SMILES CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)=O)cc1 |r| Show InChI InChI=1S/C16H22O5/c1-15(2,3)12-6-4-11(5-7-12)8-9-16(21,14(19)20)10-13(17)18/h4-7,21H,8-10H2,1-3H3,(H,17,18)(H,19,20)/t16-/m1/s1	UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL KEGG PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	>1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
Pfizer Inc. Curated by ChEMBL					Assay Description Inhibition of NaDC3 (unknown origin) expressed in HEK293 cells assessed as inhibition of [14C]citrate uptake by microbeta plate reader analysis				J Med Chem 59: 1165-75 (2016) BindingDB Entry DOI: 10.7270/Q2ZW1NRC
					More data for this Ligand-Target Pair