BDBM50011132 ALLINI-1::CHEMBL3259891

SMILES: COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1

InChI Key: InChIKey=BNDPDYQQAJUJPY-UHFFFAOYSA-N

Data: 6 IC50

PDB links: 2 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 6 hits for monomerid = 50011132   

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
Gag-Pol polyprotein (Capsid Protein) (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	910	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University					Assay Description A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...				J Biol Chem 288: 15813-20 (2013) Article DOI: 10.1074/jbc.M112.443390 BindingDB Entry DOI: 10.7270/Q23R0RP6
					More data for this Ligand-Target Pair
HIV-1 integrase (IN) A128T (Human immunodeficiency virus 1 (Virus))	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	2.62E+5	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University					Assay Description A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...				J Biol Chem 288: 15813-20 (2013) Article DOI: 10.1074/jbc.M112.443390 BindingDB Entry DOI: 10.7270/Q23R0RP6
					More data for this Ligand-Target Pair
Integrase (Human immunodeficiency virus 1)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University Curated by ChEMBL					Assay Description Inhibition of recombinant full length C-terminal His-tagged HIV1 integrase expressed in Escherichia coli BL21(DE3) cells assessed as inhibition of re...				Bioorg Med Chem Lett 26: 4748-4752 (2016) Article DOI: 10.1016/j.bmcl.2016.08.037
					More data for this Ligand-Target Pair				3D Structure (crystal)
HIV-1 integrase (IN) A128T (Human immunodeficiency virus 1 (Virus))	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	4.61E+3	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University					Assay Description A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...				J Biol Chem 288: 15813-20 (2013) Article DOI: 10.1074/jbc.M112.443390 BindingDB Entry DOI: 10.7270/Q23R0RP6
					More data for this Ligand-Target Pair
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Boehringer Ingelheim (Canada) Ltd. Curated by ChEMBL					Assay Description Inhibition of HIV1 integrase by LTR cleavage assay				ACS Med Chem Lett 5: 422-7 (2014) Article DOI: 10.1021/ml500002n BindingDB Entry DOI: 10.7270/Q2K64KMK
					More data for this Ligand-Target Pair				3D Structure (crystal)
Gag-Pol polyprotein (Capsid Protein) (Human immunodeficiency virus type 1 group M subtyp...)	BDBM50011132 (ALLINI-1 | CHEMBL3259891) Show SMILES COC(C(O)=O)c1c(C)nc2ccc(Br)cc2c1-c1ccc(Cl)cc1 Show InChI InChI=1S/C19H15BrClNO3/c1-10-16(18(25-2)19(23)24)17(11-3-6-13(21)7-4-11)14-9-12(20)5-8-15(14)22-10/h3-9,18H,1-2H3,(H,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	400	n/a	n/a	n/a	n/a	n/a	n/a
The Ohio State University					Assay Description A recently reported time-resolved fluorescence assay [J. Biol. Chem. 287: 21189-21203] was used to quantify IN 3'-processing and strand transfer ...				J Biol Chem 288: 15813-20 (2013) Article DOI: 10.1074/jbc.M112.443390 BindingDB Entry DOI: 10.7270/Q23R0RP6
					More data for this Ligand-Target Pair