BDBM1577 2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one::CHEMBL39343::Nevirapin 4-substituted deriv. 2

SMILES: OCc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12

InChI Key: InChIKey=SEBABOMFNCVZGF-UHFFFAOYSA-N

Data: 2 IC50

PDB links: 13 PDB IDs contain inhibitors having a similarity of 90% to 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 2 hits for monomerid = 1577   

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
Human immunodeficiency virus type 1 reverse transcriptase (Human immunodeficiency virus 1)	BDBM1577 (2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazat...) Show SMILES OCc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12 Show InChI InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)	PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Patents Similars	PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Yale University Curated by ChEMBL					Assay Description Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade				J Med Chem 44: 145-54 (2001) BindingDB Entry DOI: 10.7270/Q2VX0FRX
					More data for this Ligand-Target Pair
HIV-1 Reverse Transcriptase (Human immunodeficiency virus type 1)	BDBM1577 (2-cyclopropyl-7-(hydroxymethyl)-2,4,9,15-tetraazat...) Show SMILES OCc1ccnc2N(C3CC3)c3ncccc3C(=O)Nc12 Show InChI InChI=1S/C15H14N4O2/c20-8-9-5-7-17-14-12(9)18-15(21)11-2-1-6-16-13(11)19(14)10-3-4-10/h1-2,5-7,10,20H,3-4,8H2,(H,18,21)	PDB MMDB B.MOAD GoogleScholar AffyNet	CHEMBL MCE PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	7.8	22
Boehringer Ingelheim Pharmaceuticals Inc.					Assay Description The IC50 of reverse transcriptase is the concentration that inhibits 50% of recombinant HIV-1 RT RNA-directed DNA polymerase activity in vitro.				J Med Chem 38: 4839-47 (1995) Article DOI: 10.1021/jm00024a011 BindingDB Entry DOI: 10.7270/Q2ZK5DV7
					More data for this Ligand-Target Pair