BDBM50498473 CHEMBL1230654

SMILES: CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1

InChI Key: InChIKey=XRPUJSGGRFQZPJ-INIZCTEOSA-N

Data: 3 IC50  1 EC50

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 4 hits for monomerid = 50498473   

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
Integrase (Human immunodeficiency virus 1)	BDBM50498473 (CHEMBL1230654) Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r| Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...				Bioorg Med Chem Lett 25: 3013-6 (2015) Article DOI: 10.1016/j.bmcl.2015.05.011 BindingDB Entry DOI: 10.7270/Q2NG4TN9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50498473 (CHEMBL1230654) Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r| Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	n/a	n/a	69	n/a	n/a	n/a	n/a
Stony Brook University Curated by ChEMBL					Assay Description Antiviral activity against HIV1 assessed as inhibition of integrase				J Med Chem 58: 9063-88 (2015) Article DOI: 10.1021/acs.jmedchem.5b00586 BindingDB Entry DOI: 10.7270/Q24T6NC6
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50498473 (CHEMBL1230654) Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r| Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	6.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Inhibition of His-tagged HIV-1 integrase-mediated 3' processing and strand transfer reactions using 5'-ACAGGCCTAGCACGCGTCG-Biotin-3' annealed with 5'...				Bioorg Med Chem Lett 25: 3013-6 (2015) Article DOI: 10.1016/j.bmcl.2015.05.011 BindingDB Entry DOI: 10.7270/Q2NG4TN9
					More data for this Ligand-Target Pair				3D Structure (crystal)
Integrase (Human immunodeficiency virus 1)	BDBM50498473 (CHEMBL1230654) Show SMILES CCC[C@H](C(O)=O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1 |r| Show InChI InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)/t16-/m0/s1	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	2.35E+3	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Binding affinity to recombinant HIV-1 integrase catalytic core domain expressed in Escherichia coli assessed as inhibition of interaction with LEDFG/...				Bioorg Med Chem Lett 25: 3013-6 (2015) Article DOI: 10.1016/j.bmcl.2015.05.011 BindingDB Entry DOI: 10.7270/Q2NG4TN9
					More data for this Ligand-Target Pair				3D Structure (crystal)