BDBM50533571 CHEMBL1618254

SMILES: COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O

InChI Key: InChIKey=CMWTZPSULFXXJA-SECBINFHSA-N

Data: 1 KI  4 IC50

PDB links: 5 PDB IDs match 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 5 hits for monomerid = 50533571   

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
Dihydrofolate reductase (Homo sapiens (Human))	BDBM50533571 (CHEMBL1618254) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB PubMed	3.40E+6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tennessee Curated by ChEMBL					Assay Description Inhibition of human DHFR in presence of DHF and NADPH by UV-vis spectrometry by Lineweaver-Burk plot analysis				J Med Chem 63: 8314-8324 (2020)
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin G/H synthase (cyclooxygenase) (Ovis aries (Sheep))	BDBM50533571 (CHEMBL1618254) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.00E+5	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX1 in ram seminal vesicles using arachidonic acid as substrate assessed as reduction in PGH2 conversion to PGG2 by measuring TMPD oxi...				J Med Chem 59: 7431-44 (2016) Article DOI: 10.1021/acs.jmedchem.6b00160
					More data for this Ligand-Target Pair
Aldo-keto reductase family 1 member C2 (Homo sapiens (Human))	BDBM50533571 (CHEMBL1618254) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.75E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C2 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...				J Med Chem 59: 7431-44 (2016) Article DOI: 10.1021/acs.jmedchem.6b00160
					More data for this Ligand-Target Pair				3D Structure (crystal)
Aldo-keto-reductase family 1 member C3 (Homo sapiens (Human))	BDBM50533571 (CHEMBL1618254) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	50	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of human recombinant AKR1C3 using S-tetralol as substrate assessed as reduction in NADP+-dependent S-tetralol oxidation preincubated for 1...				J Med Chem 59: 7431-44 (2016) Article DOI: 10.1021/acs.jmedchem.6b00160
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prostaglandin E synthase/G/H synthase 2 (Homo sapiens (Human))	BDBM50533571 (CHEMBL1618254) Show SMILES COc1ccc2cc(ccc2c1)[C@@H](C)C(O)=O |r| Show InChI InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m1/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE KEGG PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
University of Pennsylvania Curated by ChEMBL					Assay Description Inhibition of COX2 (unknown origin) using arachidonic acid as substrate assessed as reduction in PGH2 conversion to PGG2 by measuring TMPD oxidation ...				J Med Chem 59: 7431-44 (2016) Article DOI: 10.1021/acs.jmedchem.6b00160
					More data for this Ligand-Target Pair				3D Structure (crystal)