Reaction Details Report a problem with these data
Target
Gag-Pol polyprotein [600-1027,Y780C]/[600-1155,Y780C]
Ligand
BDBM2045
Substrate
poly(rC)500:oligo(dG)10
Meas. Tech.
HIV-1 RT Assay
pH
7.8±n/a
Temperature
295.15±n/a K
IC50
190±n/a nM
Citation
 Cywin, CL; Sarver, RW; Klunder, JM; Bills, E; Hoermann, M; Bolton, G; Bratton, LD; Brickwood, JR; Caspers, NL; David, E; Dunbar, JB; Grob, PM; Schwartz, R; Harris, MS; Pauletti, D; Hutchings, RH; Barringer, KJ; Kennedy, RM; Shih, CK; Larsen, SD; Pavlovsky, A; Sorge, CL; Erickson, DA; Pfefferkorn, JA; Joseph, DP; Bainbridge, G; Hattox, SE Thermodynamic and structure guided design of statin based inhibitors of 3-hydroxy-3-methylglutaryl coenzyme A reductase. J Med Chem 51:3804-13 (2008) [PubMed]  Article 
Target
Name:
Gag-Pol polyprotein [600-1027,Y780C]/[600-1155,Y780C]
Synonyms:
EC: 2.7.7.49 | HIV-1 Reverse Transcriptase Mutant (Y181C)
Type:
Protein Complex
Mol. Mass.:
115564
Description:
n/a
Components:
This complex has 2 components.
Component 1
Name:
Gag-Pol polyprotein [600-1155,Y780C]
Synonyms:
HIV-1 Reverse Transcriptase Mutant (Y181C) Chain A | POL_HV1B1 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
63868.77
Organism:
Human immunodeficiency virus type 1
Description:
P03366[600-1155,Y780C]
Residue:
556
Sequence:
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVRQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQLEKEPIVGAETFYVDGAANRETKLGKAGYVTNKGRQKVVPLTNTTNQKTELQAIYLALQDSGLEVNIVTDSQYALGIIQAQPDKSESELVNQIIEQLIKKEKVYLAWVPAHKGIGGNEQVDKLVSAGI
  
Component 2
Name:
Gag-Pol polyprotein [600-1027,Y780C]
Synonyms:
HIV-1 Reverse Transcriptase Mutant (Y181C) Chain B | POL_HV1B1 | gag-pol
Type:
Enzyme Subunit
Mol. Mass.:
49908.60
Organism:
Human immunodeficiency virus type 1
Description:
P03366[600-1027,Y780C]
Residue:
428
Sequence:
PISPIETVPVKLKPGMDGPKVKQWPLTEEKIKALVEICTEMEKEGKISKIGPENPYNTPVFAIKKKDSTKWRKLVDFRELNKRTQDFWEVQLGIPHPAGLKKKKSVTVLDVGDAYFSVPLDEDFRKYTAFTIPSINNETPGIRYQYNVLPQGWKGSPAIFQSSMTKILEPFKKQNPDIVICQYMDDLYVGSDLEIGQHRTKIEELRQHLLRWGLTTPDKKHQKEPPFLWMGYELHPDKWTVQPIVLPEKDSWTVNDIQKLVGKLNWASQIYPGIKVKQLCKLLRGTKALTEVIPLTEEAELELAENREILKEPVHGVYYDPSKDLIAEIQKQGQGQWTYQIYQEPFKNLKTGKYARMRGAHTNDVKQLTEAVQKITTESIVIWGKTPKFKLPIQKETWETWWTEYWQATWIPEWEFVNTPPLVKLWYQ
  
Inhibitor
Name:
BDBM2045
Synonyms:
2,8-disubstituted dipyridodiazepinone 28 | 2-ethyl-5-fluoro-9-methyl-13-[(pyridin-4-yloxy)methyl]-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one | 5,11-Dihydro-11-ethyl-2-fluoro-5-methyl-8-(4-pyridinyloxy)methyl-6H-dipyrido[3,2-b:2 ,3 -e][1,4]diazepin-6-one
Type:
Small organic molecule
Emp. Form.:
C20H18FN5O2
Mol. Mass.:
379.3876
SMILES:
CCN1c2nc(F)ccc2N(C)C(=O)c2cc(COc3ccncc3)cnc12
Structure:
Search PDB for entries with ligand similarity:
Substrate
Name:
poly(rC)500:oligo(dG)10
Synonyms:
n/a
Type:
RNA\DNA duplex
Mol. Mass.:
358.43
Organism:
n/a
Description:
The incorporation of Tritium-labeled dGTP onto a (poly)rC:(oligo)dG template:primer.
Residue:
3
Sequence:
NA