2.7.7.35 (1S)-1-(1H-benzimidazol-2-yl)-N-[(1-benzofuran-3-yl)methyl]-2-methylpropan-1-amine i.e. ZINC096223736, inhibitor identified by virtual screening; i.e. ZINC121003678, inhibitor identified by virtual screening, displays high number of hydrophobic contacts 260677 2.7.7.35 (2S)-2-(1H-benzimidazol-2-yl)-N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]pyrrolidine-1-carboxamide i.e. ZINC426746041, inhibitor identified by virtual screening 260736 2.7.7.35 (5-amino-4-chloro-1H-pyrazol-3-yl)[(2S)-2-(5-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone i.e. ZINC217844024, inhibitor identified by virtual screening, displays high amount of hydrogen bonding 260813 2.7.7.35 2-[[(1H-benzimidazol-2-yl)methyl]sulfanyl]quinazolin-4-ol i.e. ZINC082673, inhibitor identified by virtual screening, displays high number of hydrophobic contacts 261213 2.7.7.35 4-(3-methoxypropyl)-5-[[(2S)-1-(2-methyl-3H-indol-3-yl)-1-oxopropan-2-yl]sulfanyl]-2,4-dihydro-3H-1,2,4-triazol-3-one i.e.ZINC014116837, inhibitor identified by virtual screening, displays high number of hydrophobic contacts 261415 2.7.7.35 ADP weak, ADP-ribose phosphorolysis 13 2.7.7.35 ADP-ribose competitive to phosphate 402 2.7.7.35 Ag2+ - 1041 2.7.7.35 AMP kinetics 30 2.7.7.35 AMP - 30 2.7.7.35 arsenate kinetics 255 2.7.7.35 arsenate - 255 2.7.7.35 ATP kinetics 4 2.7.7.35 ATP - 4 2.7.7.35 D-ribose 5-phosphate competitive to phosphate with ADP, noncompetitive to phosphate with ADP-ribose 183 2.7.7.35 D-ribose 5-phosphate kinetics 183 2.7.7.35 D-ribose 5-phosphate - 183 2.7.7.35 deoxyribose 5-phosphate ADP/phosphate-exchange 1398 2.7.7.35 IDP weak, ADPribose phosphorolysis 444 2.7.7.35 additional information no inhibition by CN-, 1,10-phenanthroline, 2,2'-dipyridyl, ribose 1-phosphate, ribose 1,5-diphosphate, glucose 1-phosphate, glucose 6-phosphate; no inhibition by NADP+, EDTA, ribose 2 2.7.7.35 additional information no inhibition by adenosine, deoxyadenosine, 3'-AMP, CMP, CDP, UDP, NADH, NAD+, ADPglucose, UDPglucose, IAA, NEM; no inhibition by NADP+, EDTA, ribose 2 2.7.7.35 additional information - 2 2.7.7.35 additional information identification of inhibitors by large-scale molecular dynamics simulations. Eight compounds show stable binding modes in the simulations, as well as favorable drug properties. The inhibitors show hydrogen bonds to Leu126, Ala154, and Ile23 2 2.7.7.35 N-[(1H-benzimidazol-2-yl)methyl]-3,6-dihydrocyclopenta[c]pyrazole-3-carboxamide i.e. ZINC096232566, inhibitor identified by virtual screening 261997 2.7.7.35 N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide i.e. ZINC079784201, inhibitor identified by virtual screening 262000 2.7.7.35 PCMB ADP/phosphate-exchange, reversible by cysteine 78 2.7.7.35 PCMB ADP/phosphate-exchange and ADPribose phosphorolysis 78 2.7.7.35 SeO42- - 5615