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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Ribosyldihydronicotinamide dehydrogenase [quinone]' and Ligand = 'BDBM50403047'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
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KEGG

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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
900n/an/an/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH addition measured a...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
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CHEMBL
MMDB
PC cid
PC sid
PDB
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Article
PubMed
n/an/a 800n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Competitive inhibition of human recombinant NQO2-mediated mitomycin C metabolism using NADH as cosubstrate incubated for 5 mins prior to NADH additio...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50403047
PNG
(CHEMBL1231568)
Show SMILES CCOC(=O)CCN(C(=O)c1ccc2n(C)c(CNc3ccc(cc3)C(N)=N)nc2c1)c1ccccn1
Show InChI InChI=1S/C27H29N7O3/c1-3-37-25(35)13-15-34(23-6-4-5-14-30-23)27(36)19-9-12-22-21(16-19)32-24(33(22)2)17-31-20-10-7-18(8-11-20)26(28)29/h4-12,14,16,31H,3,13,15,17H2,1-2H3,(H3,28,29)
PDB
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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
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CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Article
PubMed
n/an/a 1.50E+3n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Displacement of (S)-N4-(4-(3-(2-((4-carbamimidoylphenylamino)methyl)-1-methyl-N-(pyridin-2-yl)-1H-benzo[d]imidazole-5-carboxamido)propanamido)butyl)-...


J Med Chem 55: 3934-44 (2012)


Article DOI: 10.1021/jm3001339
BindingDB Entry DOI: 10.7270/Q25T3MNJ
More data for this
Ligand-Target Pair