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Compile Data Set for Download or QSAR

Found 12 hits with Last Name = 'dutta' and Initial = 'p'   
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
RNAse A


(Homo sapiens (Human))
BDBM50375418
PNG
(CHEMBL408119)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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1.32E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375420
PNG
(CHEMBL266234)
Show SMILES CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375419
PNG
(CHEMBL259808)
Show SMILES Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13+,14+/m0/s1
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9.50E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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1.03E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Activity at RNase A


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM21015
PNG
((2S)-2-{2-[(2R)-2-[(2S)-2-amino-3-(4-hydroxyphenyl...)
Show SMILES C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO
Show InChI InChI=1S/C26H35N5O6/c1-17(30-25(36)21(27)14-19-8-10-20(33)11-9-19)24(35)29-16-23(34)31(2)22(26(37)28-12-13-32)15-18-6-4-3-5-7-18/h3-11,17,21-22,32-33H,12-16,27H2,1-2H3,(H,28,37)(H,29,35)(H,30,36)/t17-,21+,22+/m1/s1
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n/an/a 1.01n/an/an/an/an/an/a



Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain


Bioorg Med Chem 17: 5782-90 (2009)


Article DOI: 10.1016/j.bmc.2009.07.024
BindingDB Entry DOI: 10.7270/Q2VQ32RF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50304074
PNG
(2-(2-methylquinolin-4-ylamino)-N-phenylacetamide |...)
Show SMILES Cc1cc(NCC(=O)Nc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C18H17N3O/c1-13-11-17(15-9-5-6-10-16(15)20-13)19-12-18(22)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
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n/an/a 1.03n/an/an/an/an/an/a



Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Displacement of [3H]dynorphin from human kappa opioid receptor expressed in C6 giloma cells


Bioorg Med Chem 17: 5782-90 (2009)


Article DOI: 10.1016/j.bmc.2009.07.024
BindingDB Entry DOI: 10.7270/Q2VQ32RF
More data for this
Ligand-Target Pair
Nociceptin/mu opioid receptor


(Rattus norvegicus (rat))
BDBM50304074
PNG
(2-(2-methylquinolin-4-ylamino)-N-phenylacetamide |...)
Show SMILES Cc1cc(NCC(=O)Nc2ccccc2)c2ccccc2n1
Show InChI InChI=1S/C18H17N3O/c1-13-11-17(15-9-5-6-10-16(15)20-13)19-12-18(22)21-14-7-3-2-4-8-14/h2-11H,12H2,1H3,(H,19,20)(H,21,22)
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n/an/a 1.15n/an/an/an/an/an/a



Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Displacement of [3H]DAMGO from mu opioid receptor in rat brain


Bioorg Med Chem 17: 5782-90 (2009)


Article DOI: 10.1016/j.bmc.2009.07.024
BindingDB Entry DOI: 10.7270/Q2VQ32RF
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50000296
PNG
(CHEMBL441765 | CHEMBL482811 | U-50488H)
Show SMILES CN([C@@H]1CCCC[C@H]1N1CCCC1)C(=O)Cc1ccc(Cl)c(Cl)c1 |r|
Show InChI InChI=1S/C19H26Cl2N2O/c1-22(19(24)13-14-8-9-15(20)16(21)12-14)17-6-2-3-7-18(17)23-10-4-5-11-23/h8-9,12,17-18H,2-7,10-11,13H2,1H3/t17-,18-/m1/s1
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n/an/a 1.99n/an/an/an/an/an/a



Institute of Chemical Biology

Curated by ChEMBL


Assay Description
Displacement of [3H]dynorphin from human kappa opioid receptor expressed in C6 giloma cells


Bioorg Med Chem 17: 5782-90 (2009)


Article DOI: 10.1016/j.bmc.2009.07.024
BindingDB Entry DOI: 10.7270/Q2VQ32RF
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375418
PNG
(CHEMBL408119)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(7(4-13)19-8)20-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
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n/an/a 1.67E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375420
PNG
(CHEMBL266234)
Show SMILES CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO)n1cc(C)c(=O)[nH]c1=O
Show InChI InChI=1S/C12H16N2O6/c1-6-4-14(12(18)13-11(6)17)10-3-8(19-7(2)16)9(5-15)20-10/h4,8-10,15H,3,5H2,1-2H3,(H,13,17,18)/t8-,9+,10+/m0/s1
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n/an/a 1.97E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50233301
PNG
(CHEMBL258728 | cytidine-3'-monophosphate)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-6(14)7(4(3-13)19-8)20-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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n/an/a 3.12E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50375419
PNG
(CHEMBL259808)
Show SMILES Cc1cn([C@H]2C[C@H](OC(=O)c3ccccc3)[C@@H](CO)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(13(9-20)24-14)25-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,13+,14+/m0/s1
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n/an/a 3.41E+5n/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A by precipitation assay


Bioorg Med Chem 16: 2819-28 (2008)


Article DOI: 10.1016/j.bmc.2008.01.003
BindingDB Entry DOI: 10.7270/Q2BK1D72
More data for this
Ligand-Target Pair