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Compile Data Set for Download or QSAR

Found 8 hits from caprotec bioanalytics GmbH   
Target/Host
(Institution)
LigandTarget/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
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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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))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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6.00E+4n/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
Prothrombin


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a 10n/an/an/an/an/an/a



caprotec bioanalytics GmbH

Curated by ChEMBL


Assay Description
Inhibition of human thrombin-mediated platelet aggregation in cell-based assay


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))
BDBM13530
PNG
(4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[...)
Show SMILES CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1
Show InChI InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)
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n/an/a 400n/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
3D
3D Structure (crystal)
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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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)
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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
Ribosyldihydronicotinamide dehydrogenase [quinone]


(Homo sapiens (Human))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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n/an/a>1.00E+4n/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))
BDBM50112086
PNG
(3-({2-[(4-Carbamimidoyl-phenylamino)-methyl]-1-met...)
Show SMILES Cn1c(CNc2ccc(cc2)C(N)=N)nc2cc(ccc12)C(=O)N(CCC(O)=O)c1ccccn1
Show InChI InChI=1S/C25H25N7O3/c1-31-20-10-7-17(25(35)32(13-11-23(33)34)21-4-2-3-12-28-21)14-19(20)30-22(31)15-29-18-8-5-16(6-9-18)24(26)27/h2-10,12,14,29H,11,13,15H2,1H3,(H3,26,27)(H,33,34)
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Article
PubMed
n/an/a 1.10E+4n/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