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Compile Data Set for Download or QSAR

Found 682 hits with Last Name = 'reynolds' and Initial = 'dj'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9182
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C31H40N2O10S/c34-26(25(17-21-7-3-1-4-8-21)32-31(35)42-29-20-41-30-24(29)13-14-40-30)19-33(43-22-9-5-2-6-10-22)44(36,37)23-11-12-27-28(18-23)39-16-15-38-27/h1,3-4,7-8,11-12,18,22,24-26,29-30,34H,2,5-6,9-10,13-17,19-20H2,(H,32,35)/t24-,25-,26+,29-,30+/m0/s1
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<0.00500n/a 3n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9180
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c32-21-11-13-23(14-12-21)41(35,36)31(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)30-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,32-33H,2,5-6,9-10,15-19H2,(H,30,34)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500n/a 5n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9171
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C29H38N2O9S/c1-36-21-11-13-23(14-12-21)41(34,35)31(40-22-9-5-6-10-22)18-26(32)25(17-20-7-3-2-4-8-20)30-29(33)39-27-19-38-28-24(27)15-16-37-28/h2-4,7-8,11-14,22,24-28,32H,5-6,9-10,15-19H2,1H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1
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<0.00500<-64.5 6n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9175
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C29H36N2O10S/c32-24(16-31(41-20-8-4-5-9-20)42(34,35)21-10-11-25-26(15-21)39-18-38-25)23(14-19-6-2-1-3-7-19)30-29(33)40-27-17-37-28-22(27)12-13-36-28/h1-3,6-7,10-11,15,20,22-24,27-28,32H,4-5,8-9,12-14,16-18H2,(H,30,33)/t22-,23-,24+,27-,28+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9176
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc2OCCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(16-20-6-2-1-3-7-20)31-30(34)41-28-19-40-29-23(28)12-13-39-29)18-32(42-21-8-4-5-9-21)43(35,36)22-10-11-26-27(17-22)38-15-14-37-26/h1-3,6-7,10-11,17,21,23-25,28-29,33H,4-5,8-9,12-16,18-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 7n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9173
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-10-12-22(13-11-20)40(34,35)31(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)30-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,32H,4-5,8-9,14-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 9n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9178
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-10-7-13-23(17-21)41(35,36)32(40-22-11-5-2-6-12-22)18-26(33)25(16-20-8-3-1-4-9-20)31-29(34)39-27-19-38-28-24(27)14-15-37-28/h1,3-4,7-10,13,17,22,24-28,33H,2,5-6,11-12,14-16,18-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.00500n/a 11n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9174
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@]12OCC[C@@]1([H])[C@H](CO2)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C28H36N2O9S/c31-20-10-12-22(13-11-20)40(34,35)30(39-21-8-4-5-9-21)17-25(32)24(16-19-6-2-1-3-7-19)29-28(33)38-26-18-37-27-23(26)14-15-36-27/h1-3,6-7,10-13,21,23-27,31-32H,4-5,8-9,14-18H2,(H,29,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 12n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9181
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc2OCOc2c1 |r|
Show InChI InChI=1S/C30H38N2O10S/c33-25(24(15-20-7-3-1-4-8-20)31-30(34)41-28-18-38-29-23(28)13-14-37-29)17-32(42-21-9-5-2-6-10-21)43(35,36)22-11-12-26-27(16-22)40-19-39-26/h1,3-4,7-8,11-12,16,21,23-25,28-29,33H,2,5-6,9-10,13-15,17-19H2,(H,31,34)/t23-,24-,25+,28-,29+/m0/s1
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<0.00500n/a 13n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9172
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1cccc(N)c1 |r|
Show InChI InChI=1S/C28H37N3O8S/c29-20-9-6-12-22(16-20)40(34,35)31(39-21-10-4-5-11-21)17-25(32)24(15-19-7-2-1-3-8-19)30-28(33)38-26-18-37-27-23(26)13-14-36-27/h1-3,6-9,12,16,21,23-27,32H,4-5,10-11,13-15,17-18,29H2,(H,30,33)/t23-,24-,25+,26-,27+/m0/s1
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<0.00500n/a 17n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9177
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C30H40N2O9S/c1-37-22-12-14-24(15-13-22)42(35,36)32(41-23-10-6-3-7-11-23)19-27(33)26(18-21-8-4-2-5-9-21)31-30(34)40-28-20-39-29-25(28)16-17-38-29/h2,4-5,8-9,12-15,23,25-29,33H,3,6-7,10-11,16-20H2,1H3,(H,31,34)/t25-,26-,27+,28-,29+/m0/s1
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<0.00500n/a 20n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9170
PNG
((2S)-N-[(2S,3R)-4-[(cyclopentyloxy)(4-methoxybenze...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(N)=O)OC1CCCC1 |r|
Show InChI InChI=1S/C35H39N5O8S/c1-47-25-16-18-27(19-17-25)49(45,46)40(48-26-12-6-7-13-26)22-31(41)30(21-23-9-3-2-4-10-23)38-35(44)32(33(36)42)39-34(43)29-20-15-24-11-5-8-14-28(24)37-29/h2-5,8-11,14-20,26,30-32,41H,6-7,12-13,21-22H2,1H3,(H2,36,42)(H,38,44)(H,39,43)/t30-,31+,32-/m0/s1
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<0.00500<-64.5 24n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9179
PNG
((3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl N-[(2S...)
Show SMILES [H][C@@]12CCO[C@]1([H])OC[C@@H]2OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCCC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C29H39N3O8S/c30-21-11-13-23(14-12-21)41(35,36)32(40-22-9-5-2-6-10-22)18-26(33)25(17-20-7-3-1-4-8-20)31-29(34)39-27-19-38-28-24(27)15-16-37-28/h1,3-4,7-8,11-14,22,24-28,33H,2,5-6,9-10,15-19,30H2,(H,31,34)/t24-,25-,26+,27-,28+/m0/s1
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0.0180n/a 8n/an/an/an/an/an/a



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.0400 -59.3 150n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9169
PNG
(N-alkoxysulfonamide analog 9 | N-alkoxysulfonamide...)
Show SMILES COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(OC1CCCC1)S(=O)(=O)c1ccc(OC)cc1)C(C)(C)C |r|
Show InChI InChI=1S/C30H43N3O8S/c1-30(2,3)27(32-29(36)40-5)28(35)31-25(19-21-11-7-6-8-12-21)26(34)20-33(41-23-13-9-10-14-23)42(37,38)24-17-15-22(39-4)16-18-24/h6-8,11-12,15-18,23,25-27,34H,9-10,13-14,19-20H2,1-5H3,(H,31,35)(H,32,36)/t25-,26+,27+/m0/s1
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0.0900 -57.3 203n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9168
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(cyclopentyloxy)(4-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)OC1CCCC1 |r|
Show InChI InChI=1S/C27H36N2O8S/c1-34-21-11-13-24(14-12-21)38(32,33)29(37-22-9-5-6-10-22)18-26(30)25(17-20-7-3-2-4-8-20)28-27(31)36-23-15-16-35-19-23/h2-4,7-8,11-14,22-23,25-26,30H,5-6,9-10,15-19H2,1H3,(H,28,31)/t23-,25-,26+/m0/s1
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0.190 -55.5 738n/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9165
PNG
(N-alkoxysulfonamide analog 5 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC1CCCC1 |r|
Show InChI InChI=1S/C27H38N2O7S/c1-27(2,3)35-26(31)28-24(18-20-10-6-5-7-11-20)25(30)19-29(36-22-12-8-9-13-22)37(32,33)23-16-14-21(34-4)15-17-23/h5-7,10-11,14-17,22,24-25,30H,8-9,12-13,18-19H2,1-4H3,(H,28,31)/t24-,25+/m0/s1
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1.60 -50.2n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9164
PNG
(N-alkoxysulfonamide analog 4 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC1CCCCC1 |r|
Show InChI InChI=1S/C28H40N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5,7-8,11-12,15-18,23,25-26,31H,6,9-10,13-14,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
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2.80 -48.8n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9162
PNG
(N-alkoxysulfonamide analog 2 | N-alkoxysulfonamide...)
Show SMILES CCC(CC)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1 |r|
Show InChI InChI=1S/C27H40N2O7S/c1-7-21(8-2)36-29(37(32,33)23-16-14-22(34-6)15-17-23)19-25(30)24(18-20-12-10-9-11-13-20)28-26(31)35-27(3,4)5/h9-17,21,24-25,30H,7-8,18-19H2,1-6H3,(H,28,31)/t24-,25+/m0/s1
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3.20 -48.5n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9163
PNG
(N-alkoxysulfonamide analog 3 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC(C)C |r|
Show InChI InChI=1S/C26H38N2O7S/c1-19(2)18-34-28(36(31,32)22-14-12-21(33-6)13-15-22)17-24(29)23(16-20-10-8-7-9-11-20)27-25(30)35-26(3,4)5/h7-15,19,23-24,29H,16-18H2,1-6H3,(H,27,30)/t23-,24+/m0/s1
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4 -47.9n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9166
PNG
(N-alkoxysulfonamide analog 6 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OCC1CCCCC1 |r|
Show InChI InChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-26(19-22-11-7-5-8-12-22)27(32)20-31(37-21-23-13-9-6-10-14-23)39(34,35)25-17-15-24(36-4)16-18-25/h5,7-8,11-12,15-18,23,26-27,32H,6,9-10,13-14,19-21H2,1-4H3,(H,30,33)/t26-,27+/m0/s1
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12 -45.2n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9161
PNG
(N-alkoxysulfonamide analog 1 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC(C)C |r|
Show InChI InChI=1S/C25H36N2O7S/c1-18(2)34-27(35(30,31)21-14-12-20(32-6)13-15-21)17-23(28)22(16-19-10-8-7-9-11-19)26-24(29)33-25(3,4)5/h7-15,18,22-23,28H,16-17H2,1-6H3,(H,26,29)/t22-,23+/m0/s1
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14 -44.8n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9167
PNG
(N-alkoxysulfonamide analog 7 | N-alkoxysulfonamide...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)Oc1ccccc1 |r|
Show InChI InChI=1S/C28H34N2O7S/c1-28(2,3)36-27(32)29-25(19-21-11-7-5-8-12-21)26(31)20-30(37-23-13-9-6-10-14-23)38(33,34)24-17-15-22(35-4)16-18-24/h5-18,25-26,31H,19-20H2,1-4H3,(H,29,32)/t25-,26+/m0/s1
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22 -43.7n/an/an/an/an/a6.825



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 15: 3560-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.05.101
BindingDB Entry DOI: 10.7270/Q2F769SC
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50347433
PNG
(CHEMBL1801864)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#7](-[#6]-c1cc2c(cc1Cl)nnn(-[#6])c2=O)-c1ccc(cc1)-[#6](=O)-[#7]-[#6]-c1cccnc1
Show InChI InChI=1S/C27H27ClN6O2/c1-18(2)10-12-34(17-21-13-23-25(14-24(21)28)31-32-33(3)27(23)36)22-8-6-20(7-9-22)26(35)30-16-19-5-4-11-29-15-19/h4-11,13-15H,12,16-17H2,1-3H3,(H,30,35)
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n/an/a 0.5n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of human Nampt after 3 hrs by counting analysis


J Med Chem 56: 4921-37 (2013)


Article DOI: 10.1021/jm400186h
BindingDB Entry DOI: 10.7270/Q20G3MJ6
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50444655
PNG
(CHEMBL3098518)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(CNC(NC#N)=Nc2ccncc2)cc1 |w:21.22|
Show InChI InChI=1S/C20H15F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-11H,12H2,(H2,24,25,26,27)
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n/an/a 0.600n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis


Bioorg Med Chem Lett 24: 337-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.006
BindingDB Entry DOI: 10.7270/Q2CJ8FZH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 reverse transcriptase


(Human immunodeficiency virus 1)
BDBM2483
PNG
((4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluor...)
Show SMILES FC(F)(F)[C@]1(OC(=O)Nc2ccc(Cl)cc12)C#CC1CC1 |r|
Show InChI InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
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n/an/a 0.75n/an/an/an/an/an/a



GlaxoSmithKline Inc.

Curated by ChEMBL


Assay Description
Inhibitory concentration against wild-type reverse transcriptase of HIV-1


J Med Chem 47: 1175-82 (2004)


Article DOI: 10.1021/jm030255y
BindingDB Entry DOI: 10.7270/Q2TX3G3N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180912
PNG
(US9676721, 28 2-cyano-1-({4-[(3,4-difluorobenzene)...)
Show SMILES Fc1ccc(cc1F)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:25.27|
Show InChI InChI=1S/C20H15F2N5O2S/c21-18-6-5-17(11-19(18)22)30(28,29)16-3-1-14(2-4-16)12-25-20(26-13-23)27-15-7-9-24-10-8-15/h1-11H,12H2,(H2,24,25,26,27)
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n/an/a 0.800n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180918
PNG
(US9676721, 36 2-cyano-1-({4-[(3-fluoro-4-methoxybe...)
Show SMILES COc1ccc(cc1F)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:26.28|
Show InChI InChI=1S/C21H18FN5O3S/c1-30-20-7-6-18(12-19(20)22)31(28,29)17-4-2-15(3-5-17)13-25-21(26-14-23)27-16-8-10-24-11-9-16/h2-12H,13H2,1H3,(H2,24,25,26,27)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180915
PNG
(US9676721, 21 1-{2-[4-(benzenesulfonyl)phenyl]ethy...)
Show SMILES O=S(=O)(c1ccccc1)c1ccc(CCN\C(Nc2ccncc2)=N/C#N)cc1
Show InChI InChI=1S/C21H19N5O2S/c22-16-25-21(26-18-11-13-23-14-12-18)24-15-10-17-6-8-20(9-7-17)29(27,28)19-4-2-1-3-5-19/h1-9,11-14H,10,15H2,(H2,23,24,25,26)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180067
PNG
(US9676721, 17 1-[(4-{[4-chloro-3-(trifluoromethyl)...)
Show SMILES FC(F)(F)c1cc(ccc1Cl)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:28.30|
Show InChI InChI=1S/C21H15ClF3N5O2S/c22-19-6-5-17(11-18(19)21(23,24)25)33(31,32)16-3-1-14(2-4-16)12-28-20(29-13-26)30-15-7-9-27-10-8-15/h1-11H,12H2,(H2,27,28,29,30)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438931
PNG
(CHEMBL2420634)
Show SMILES O=C(NCc1ccc(cc1)S(=O)(=O)c1ccc(nc1)N1CCOCC1)c1cnc2nccn2c1
Show InChI InChI=1S/C23H22N6O4S/c30-22(18-14-27-23-24-7-8-29(23)16-18)26-13-17-1-3-19(4-2-17)34(31,32)20-5-6-21(25-15-20)28-9-11-33-12-10-28/h1-8,14-16H,9-13H2,(H,26,30)
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Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 min...


J Med Chem 56: 6413-33 (2013)


Article DOI: 10.1021/jm4008664
BindingDB Entry DOI: 10.7270/Q2H996MB
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50362985
PNG
(CHEMBL1945502)
Show SMILES COc1ccc(Nc2ncc3CC(=S)Nc4cc(Cl)ccc4-c3n2)cc1CCCN(C)C
Show InChI InChI=1S/C24H26ClN5OS/c1-30(2)10-4-5-15-11-18(7-9-21(15)31-3)27-24-26-14-16-12-22(32)28-20-13-17(25)6-8-19(20)23(16)29-24/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H,28,32)(H,26,27,29)
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Millennium Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of KDR


J Med Chem 55: 197-208 (2012)


Article DOI: 10.1021/jm2011172
BindingDB Entry DOI: 10.7270/Q21C1XBR
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180928
PNG
(US9676721, 97 2-cyano-3-(pyridin-4-yl)-1-{[4-(quin...)
Show SMILES O=S(=O)(c1ccc(CNC(Nc2ccncc2)=NC#N)cc1)c1cnc2ccccc2c1 |w:17.18|
Show InChI InChI=1S/C23H18N6O2S/c24-16-28-23(29-19-9-11-25-12-10-19)27-14-17-5-7-20(8-6-17)32(30,31)21-13-18-3-1-2-4-22(18)26-15-21/h1-13,15H,14H2,(H2,25,27,28,29)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180103
PNG
(US9676721, 32 2-cyano-1-({4-[(3,5-difluorobenzene)...)
Show SMILES Fc1cc(F)cc(c1)S(=O)(=O)c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1 |w:26.27|
Show InChI InChI=1S/C20H15F2N5O2S/c21-15-9-16(22)11-19(10-15)30(28,29)18-3-1-14(2-4-18)12-25-20(26-13-23)27-17-5-7-24-8-6-17/h1-11H,12H2,(H2,24,25,26,27)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180921
PNG
(US9676721, 79 2-cyano-1-{[4-(1-methyl-1H-indazole-...)
Show SMILES Cn1ncc2ccc(cc12)S(=O)(=O)c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1
Show InChI InChI=1S/C22H19N7O2S/c1-29-21-12-20(7-4-17(21)14-27-29)32(30,31)19-5-2-16(3-6-19)13-25-22(26-15-23)28-18-8-10-24-11-9-18/h2-12,14H,13H2,1H3,(H2,24,25,26,28)
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n/an/a 1n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50438932
PNG
(CHEMBL2420633)
Show SMILES FC(F)(F)c1cccc(c1)S(=O)(=O)c1ccc(CNC(=O)c2cnc3nccn3c2)cc1
Show InChI InChI=1S/C21H15F3N4O3S/c22-21(23,24)16-2-1-3-18(10-16)32(30,31)17-6-4-14(5-7-17)11-26-19(29)15-12-27-20-25-8-9-28(20)13-15/h1-10,12-13H,11H2,(H,26,29)
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n/an/a 1n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged NAMPT (unknown origin) expressed in Escherichia coli BL21 using nicotinamide as substrate preincubated for 15 min...


J Med Chem 56: 6413-33 (2013)


Article DOI: 10.1021/jm4008664
BindingDB Entry DOI: 10.7270/Q2H996MB
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM186994
PNG
(US9169209, Table 3, Compound 25)
Show SMILES CC(C)Oc1cccc(c1)S(=O)(=O)c1ccc(NC(=O)\C=C\c2cccnc2)cc1
Show InChI InChI=1S/C23H22N2O4S/c1-17(2)29-20-6-3-7-22(15-20)30(27,28)21-11-9-19(10-12-21)25-23(26)13-8-18-5-4-14-24-16-18/h3-17H,1-2H3,(H,25,26)/b13-8+
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n/an/a 1.10n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9169209 (2015)


BindingDB Entry DOI: 10.7270/Q28G8JH9
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM181033
PNG
(US9676721, 41 2-cyano-1-({4-[(3-methoxy-4-methylbe...)
Show SMILES COc1cc(ccc1C)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:26.28|
Show InChI InChI=1S/C22H21N5O3S/c1-16-3-6-20(13-21(16)30-2)31(28,29)19-7-4-17(5-8-19)14-25-22(26-15-23)27-18-9-11-24-12-10-18/h3-13H,14H2,1-2H3,(H2,24,25,26,27)
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n/an/a 1.20n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180064
PNG
(US9676721, 64 2-cyano-1-[(4-{[3-(dimethylsulfamoyl...)
Show SMILES CN(C)S(=O)(=O)c1cccc(c1)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:29.31|
Show InChI InChI=1S/C22H22N6O4S2/c1-28(2)34(31,32)21-5-3-4-20(14-21)33(29,30)19-8-6-17(7-9-19)15-25-22(26-16-23)27-18-10-12-24-13-11-18/h3-14H,15H2,1-2H3,(H2,24,25,26,27)
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n/an/a 1.30n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180081
PNG
(US9676721, 88 2-cyano-1-{[4-(6-methylpyridine-3-su...)
Show SMILES Cc1ccc(cn1)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:24.26|
Show InChI InChI=1S/C20H18N6O2S/c1-15-2-5-19(13-23-15)29(27,28)18-6-3-16(4-7-18)12-24-20(25-14-21)26-17-8-10-22-11-9-17/h2-11,13H,12H2,1H3,(H2,22,24,25,26)
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n/an/a 1.40n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM186981
PNG
(US9169209, Table 3, Compound 12)
Show SMILES O=C(Nc1ccc(cc1)S(=O)(=O)c1cncc(c1)N1CCCC1)\C=C\c1cccnc1
Show InChI InChI=1S/C23H22N4O3S/c28-23(10-5-18-4-3-11-24-15-18)26-19-6-8-21(9-7-19)31(29,30)22-14-20(16-25-17-22)27-12-1-2-13-27/h3-11,14-17H,1-2,12-13H2,(H,26,28)/b10-5+
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n/an/a 1.40n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9169209 (2015)


BindingDB Entry DOI: 10.7270/Q28G8JH9
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM181032
PNG
(US9676721, 75 2-cyano-1-[(4-{[4-(morpholin-4-yl)be...)
Show SMILES O=S(=O)(c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1)c1ccc(cc1)N1CCOCC1
Show InChI InChI=1S/C24H24N6O3S/c25-18-28-24(29-20-9-11-26-12-10-20)27-17-19-1-5-22(6-2-19)34(31,32)23-7-3-21(4-8-23)30-13-15-33-16-14-30/h1-12H,13-17H2,(H2,26,27,28,29)
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n/an/a 1.5n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180272
PNG
(US9676721, 42 2-cyano-1-({4-[(3-methoxybenzene)sul...)
Show SMILES COc1cccc(c1)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:25.27|
Show InChI InChI=1S/C21H19N5O3S/c1-29-18-3-2-4-20(13-18)30(27,28)19-7-5-16(6-8-19)14-24-21(25-15-22)26-17-9-11-23-12-10-17/h2-13H,14H2,1H3,(H2,23,24,25,26)
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n/an/a 1.5n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM50444654
PNG
(CHEMBL3098517)
Show SMILES O=S(=O)(c1ccc(CNC(NC#N)=Nc2ccncc2)cc1)c1ccc(nc1)N1CCOCC1 |w:13.13|
Show InChI InChI=1S/C23H23N7O3S/c24-17-28-23(29-19-7-9-25-10-8-19)27-15-18-1-3-20(4-2-18)34(31,32)21-5-6-22(26-16-21)30-11-13-33-14-12-30/h1-10,16H,11-15H2,(H2,25,27,28,29)
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n/an/a 1.70n/an/an/an/an/an/a



Forma Therapeutics, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Nampt (unknown origin) using nicotinamide as substrate preincubated for 15 mins measured after 30 mins by mass spectrometry analysis


Bioorg Med Chem Lett 24: 337-43 (2013)


Article DOI: 10.1016/j.bmcl.2013.11.006
BindingDB Entry DOI: 10.7270/Q2CJ8FZH
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180920
PNG
(US9676721, 39 2-cyano-1-({4-[(3-fluoro-5-methylben...)
Show SMILES Cc1cc(F)cc(c1)S(=O)(=O)c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1
Show InChI InChI=1S/C21H18FN5O2S/c1-15-10-17(22)12-20(11-15)30(28,29)19-4-2-16(3-5-19)13-25-21(26-14-23)27-18-6-8-24-9-7-18/h2-12H,13H2,1H3,(H2,24,25,26,27)
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n/an/a 1.70n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180257
PNG
(US9676721, 78 2-cyano-1-{[4-({3-[(morpholin-4-yl)c...)
Show SMILES O=C(N1CCOCC1)c1cccc(c1)S(=O)(=O)c1ccc(CNC(Nc2ccncc2)=NC#N)cc1 |w:31.34|
Show InChI InChI=1S/C25H24N6O4S/c26-18-29-25(30-21-8-10-27-11-9-21)28-17-19-4-6-22(7-5-19)36(33,34)23-3-1-2-20(16-23)24(32)31-12-14-35-15-13-31/h1-11,16H,12-15,17H2,(H2,27,28,29,30)
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n/an/a 1.70n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180786
PNG
(US9676721, 34 2-cyano-1-({4-[(3-cyanobenzene)sulfo...)
Show SMILES O=S(=O)(c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1)c1cccc(c1)C#N |w:18.18|
Show InChI InChI=1S/C21H16N6O2S/c22-13-17-2-1-3-20(12-17)30(28,29)19-6-4-16(5-7-19)14-25-21(26-15-23)27-18-8-10-24-11-9-18/h1-12H,14H2,(H2,24,25,26,27)
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n/an/a 1.70n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180095
PNG
(US9676721, 27 2-cyano-1-({4-[(3,4-dichlorobenzene)...)
Show SMILES Clc1ccc(cc1Cl)S(=O)(=O)c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1 |w:26.27|
Show InChI InChI=1S/C20H15Cl2N5O2S/c21-18-6-5-17(11-19(18)22)30(28,29)16-3-1-14(2-4-16)12-25-20(26-13-23)27-15-7-9-24-10-8-15/h1-11H,12H2,(H2,24,25,26,27)
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n/an/a 1.70n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase (NAMPT)


(Homo sapiens (Human))
BDBM180101
PNG
(US9676721, 20 1-{[4-(2H-1,3-benzodioxole-5-sulfony...)
Show SMILES O=S(=O)(c1ccc(CN\C(Nc2ccncc2)=N/C#N)cc1)c1ccc2OCOc2c1 |w:18.18|
Show InChI InChI=1S/C21H17N5O4S/c22-13-25-21(26-16-7-9-23-10-8-16)24-12-15-1-3-17(4-2-15)31(27,28)18-5-6-19-20(11-18)30-14-29-19/h1-11H,12,14H2,(H2,23,24,25,26)
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n/an/a 1.80n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9676721 (2017)


BindingDB Entry DOI: 10.7270/Q2VD6WMM
More data for this
Ligand-Target Pair
Nicotinamide phosphoribosyltransferase


(Homo sapiens (Human))
BDBM187028
PNG
(US9169209, Table 3, Compound 61)
Show SMILES COc1ccc(C)cc1S(=O)(=O)c1ccc(NC(=O)\C=C\c2cccnc2)cc1
Show InChI InChI=1S/C22H20N2O4S/c1-16-5-11-20(28-2)21(14-16)29(26,27)19-9-7-18(8-10-19)24-22(25)12-6-17-4-3-13-23-15-17/h3-15H,1-2H3,(H,24,25)/b12-6+
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n/an/a 1.80n/an/an/an/a7.525



FORMA TM, LLC

US Patent


Assay Description
The NAMPT enzymatic reactions were carried out in Buffer A (50 mM Hepes pH 7.5, 50 mM NaCl, 5 mM MgCl2, and 1 mM THP) in 96-well V-bottom plates. The...


US Patent US9169209 (2015)


BindingDB Entry DOI: 10.7270/Q28G8JH9
More data for this
Ligand-Target Pair
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