BDBM50479470 CHEMBL489586::MK-4965

SMILES: Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1

InChI Key: InChIKey=KXDIHAQCVNNLIB-UHFFFAOYSA-N

Data: 2 KI  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 8 hits for monomerid = 50479470   

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
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Labs. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				Bioorg Med Chem Lett 21: 7344-50 (2011) Article DOI: 10.1016/j.bmcl.2011.10.027 BindingDB Entry DOI: 10.7270/Q25Q4ZZ2
					More data for this Ligand-Target Pair
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	0.390	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck Co. Curated by ChEMBL					Assay Description Inhibition of Human immunodeficiency virus reverse transcriptase K103N mutant by SPA assay				J Med Chem 54: 7920-33 (2011) Article DOI: 10.1021/jm2010173 BindingDB Entry DOI: 10.7270/Q2W66PMC
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.390	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HIV1 isolate R8 reverse transcriptase Y181C mutant after 90 mins by electrochemiluminescence analysis				Antimicrob Agents Chemother 53: 2424-31 (2009) Article DOI: 10.1128/aac.01559-08 BindingDB Entry DOI: 10.7270/Q20K2CD5
					More data for this Ligand-Target Pair
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HIV1 RT polymerase K103N mutant by SPA				J Med Chem 51: 6503-11 (2008) Article DOI: 10.1021/jm800856c BindingDB Entry DOI: 10.7270/Q2H41V7H
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HIV1 RT polymerase Y181C mutant by SPA				J Med Chem 51: 6503-11 (2008) Article DOI: 10.1021/jm800856c BindingDB Entry DOI: 10.7270/Q2H41V7H
					More data for this Ligand-Target Pair
Reverse Transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HIV1 isolate R8 reverse transcriptase K103N mutant after 90 mins by electrochemiluminescence analysis				Antimicrob Agents Chemother 53: 2424-31 (2009) Article DOI: 10.1128/aac.01559-08 BindingDB Entry DOI: 10.7270/Q20K2CD5
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.230	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of HIV1 isolate R8 reverse transcriptase after 90 mins				Antimicrob Agents Chemother 53: 2424-31 (2009) Article DOI: 10.1128/aac.01559-08 BindingDB Entry DOI: 10.7270/Q20K2CD5
					More data for this Ligand-Target Pair
Reverse transcriptase (Human immunodeficiency virus 1)	BDBM50479470 (CHEMBL489586 | MK-4965) Show SMILES Nc1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(c4)C#N)c3)n[nH]c2n1 Show InChI InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)	PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of wild type HIV1 RT polymerase by SPA				J Med Chem 51: 6503-11 (2008) Article DOI: 10.1021/jm800856c BindingDB Entry DOI: 10.7270/Q2H41V7H
					More data for this Ligand-Target Pair