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Compile Data Set for Download or QSAR

Found 46 hits with Last Name = 'debnath' and Initial = 'j'   
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
Transporter


(Rattus norvegicus (rat))
BDBM50124566
PNG
((R)-2-((R)-(2-ethoxyphenoxy)(phenyl)methyl)morphol...)
Show SMILES CCOc1ccccc1OC(C1CNCCO1)c1ccccc1
Show InChI InChI=1S/C19H23NO3/c1-2-21-16-10-6-7-11-17(16)23-19(15-8-4-3-5-9-15)18-14-20-12-13-22-18/h3-11,18-20H,2,12-14H2,1H3
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0.690n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444862
PNG
(CHEMBL3099493)
Show SMILES O[C@@H]1C[C@H](OC[C@H]1NCc1ccc(O)cc1)C(c1ccc(F)cc1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C25H25F2NO3/c26-19-7-3-17(4-8-19)25(18-5-9-20(27)10-6-18)24-13-23(30)22(15-31-24)28-14-16-1-11-21(29)12-2-16/h1-12,22-25,28-30H,13-15H2/t22-,23-,24+/m1/s1
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4.20n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444861
PNG
(CHEMBL3099494)
Show SMILES Fc1ccc(cc1)C([C@@H]1CC[C@@H](CO1)NCc1ccc2OCCc2c1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C27H27F2NO2/c28-22-6-2-19(3-7-22)27(20-4-8-23(29)9-5-20)26-12-10-24(17-32-26)30-16-18-1-11-25-21(15-18)13-14-31-25/h1-9,11,15,24,26-27,30H,10,12-14,16-17H2/t24-,26-/m0/s1
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6.10n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444860
PNG
(CHEMBL3099495)
Show SMILES Nc1ccc(CN[C@H]2CC[C@H](OC2)C(c2ccc(F)cc2)c2ccc(F)cc2)cc1 |r|
Show InChI InChI=1S/C25H26F2N2O/c26-20-7-3-18(4-8-20)25(19-5-9-21(27)10-6-19)24-14-13-23(16-30-24)29-15-17-1-11-22(28)12-2-17/h1-12,23-25,29H,13-16,28H2/t23-,24-/m0/s1
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8.40n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50190608
PNG
(CHEMBL213627 | cis-(3S,6S)-(6-benzhydryl-tetrahydr...)
Show SMILES Nc1ccc(CN[C@H]2CC[C@H](OC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H28N2O/c26-22-13-11-19(12-14-22)17-27-23-15-16-24(28-18-23)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-25,27H,15-18,26H2/t23-,24-/m0/s1
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13n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50190601
PNG
((2S,4R,5R)-2-benzhydryl-5-[(1H-indol-5-ylmethyl)-a...)
Show SMILES O[C@@H]1C[C@H](OC[C@H]1NCc1ccc2[nH]ccc2c1)C(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H28N2O2/c30-25-16-26(27(20-7-3-1-4-8-20)21-9-5-2-6-10-21)31-18-24(25)29-17-19-11-12-23-22(15-19)13-14-28-23/h1-15,24-30H,16-18H2/t24-,25-,26+/m1/s1
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26n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50190603
PNG
(CHEMBL211077 | cis-(3S,6S)-(6-benzhydryl-tetrahydr...)
Show SMILES Oc1ccc(CN[C@H]2CC[C@H](OC2)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C25H27NO2/c27-23-14-11-19(12-15-23)17-26-22-13-16-24(28-18-22)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-12,14-15,22,24-27H,13,16-18H2/t22-,24-/m0/s1
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31n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444871
PNG
(CHEMBL3099502)
Show SMILES Oc1ccc(CN[C@H]2CC[C@@H](CCC(c3ccccc3)c3ccccc3)OC2)cc1 |r|
Show InChI InChI=1S/C27H31NO2/c29-25-14-11-21(12-15-25)19-28-24-13-16-26(30-20-24)17-18-27(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-12,14-15,24,26-29H,13,16-20H2/t24-,26-/m0/s1
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38n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM30130
PNG
(CHEMBL1201082 | CHEMBL41 | Fluoxetin | Fluoxetine ...)
Show SMILES CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1
Show InChI InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3
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158n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444868
PNG
(CHEMBL3099487)
Show SMILES Oc1ccc(CCN[C@@H]2CO[C@@H](C2)C(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H27NO2/c27-23-13-11-19(12-14-23)15-16-26-22-17-24(28-18-22)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,22,24-27H,15-18H2/t22-,24-/m0/s1
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165n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444872
PNG
(CHEMBL3099501)
Show SMILES Oc1ccc(CN[C@H]2CC[C@@H](CC(c3ccccc3)c3ccccc3)OC2)cc1 |r|
Show InChI InChI=1S/C26H29NO2/c28-24-14-11-20(12-15-24)18-27-23-13-16-25(29-19-23)17-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-12,14-15,23,25-28H,13,16-19H2/t23-,25-/m0/s1
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181n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444866
PNG
(CHEMBL3099489)
Show SMILES Fc1ccc(CCN[C@@H]2CO[C@@H](C2)C(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C25H26FNO/c26-22-13-11-19(12-14-22)15-16-27-23-17-24(28-18-23)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-14,23-25,27H,15-18H2/t23-,24-/m0/s1
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196n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444867
PNG
(CHEMBL3099488)
Show SMILES COc1ccc(CCN[C@@H]2CO[C@@H](C2)C(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C26H29NO2/c1-28-24-14-12-20(13-15-24)16-17-27-23-18-25(29-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,23,25-27H,16-19H2,1H3/t23-,25-/m0/s1
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198n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444870
PNG
(CHEMBL3099485)
Show SMILES Oc1ccc(CN[C@H]2CC[C@@H](Cc3ccccc3)OC2)cc1 |r|
Show InChI InChI=1S/C19H23NO2/c21-18-9-6-16(7-10-18)13-20-17-8-11-19(22-14-17)12-15-4-2-1-3-5-15/h1-7,9-10,17,19-21H,8,11-14H2/t17-,19-/m0/s1
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240n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444865
PNG
(CHEMBL3099490)
Show SMILES C(Cc1ccccc1)N[C@@H]1CO[C@@H](C1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H27NO/c1-4-10-20(11-5-1)16-17-26-23-18-24(27-19-23)25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24-/m0/s1
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427n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444863
PNG
(CHEMBL3099492)
Show SMILES C(Cc1ccccc1)N[C@H]1CO[C@@H](C1)C(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C25H27NO/c1-4-10-20(11-5-1)16-17-26-23-18-24(27-19-23)25(21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-26H,16-19H2/t23-,24+/m1/s1
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739n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444864
PNG
(CHEMBL3099491)
Show SMILES Oc1ccc(CN[C@H]2CO[C@@H](C2)C(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C24H25NO2/c26-22-13-11-18(12-14-22)16-25-21-15-23(27-17-21)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,23-26H,15-17H2/t21-,23+/m1/s1
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975n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
Transporter


(Rattus norvegicus (rat))
BDBM50444869
PNG
(CHEMBL3099486)
Show SMILES Oc1ccc(CN[C@@H]2CO[C@@H](C2)C(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C24H25NO2/c26-22-13-11-18(12-14-22)16-25-21-15-23(27-17-21)24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,21,23-26H,15-17H2/t21-,23-/m0/s1
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1.51E+3n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Displacement of [3H]-dopamine from rat cerebral cortex NET after 7 mins


Bioorg Med Chem 22: 311-24 (2013)


Article DOI: 10.1016/j.bmc.2013.11.017
BindingDB Entry DOI: 10.7270/Q2FB54D1
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50298711
PNG
((2R,3R,4R,5R)-2-(4-amino-2-oxopyrimidin-1(2H)-yl)-...)
Show SMILES Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(O)(O)=O)c(=O)n1 |r|
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(20-21(16,17)18)6(14)4(3-13)19-8/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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7.00E+3n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric assay


Bioorg Med Chem 17: 4921-7 (2009)


Article DOI: 10.1016/j.bmc.2009.06.002
BindingDB Entry DOI: 10.7270/Q2XW4JV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
CAM-RNase A


(Bison bison (American bison))
BDBM50331790
PNG
(3-Amino-N-[2-hydroxymethyl-5-(5-methyl-2,4-dioxo-3...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)C(N)CC(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H20N4O7/c1-6-4-18(14(24)17-12(6)22)10-3-8(9(5-19)25-10)16-13(23)7(15)2-11(20)21/h4,7-10,19H,2-3,5,15H2,1H3,(H,16,23)(H,20,21)(H,17,22,24)/t7?,8-,9+,10+/m0/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of bovine pancreatic RNase A ribonucleolytic activity of by Dixon plot analysis


Bioorg Med Chem 18: 8257-63 (2010)


Article DOI: 10.1016/j.bmc.2010.10.005
BindingDB Entry DOI: 10.7270/Q22807V3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
CAM-RNase A


(Bison bison (American bison))
BDBM50331791
PNG
((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydr...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O |r|
Show InChI InChI=1S/C10H11N5O5/c11-7-3-8(13-1-12-7)15(2-14-3)9-5(17)4(16)6(20-9)10(18)19/h1-2,4-6,9,16-17H,(H,18,19)(H2,11,12,13)/t4-,5+,6-,9+/m0/s1
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6.70E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of bovine pancreatic RNase A ribonucleolytic activity of by Dixon plot analysis


Bioorg Med Chem 18: 8257-63 (2010)


Article DOI: 10.1016/j.bmc.2010.10.005
BindingDB Entry DOI: 10.7270/Q22807V3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CAM-RNase A


(Bison bison (American bison))
BDBM50298713
PNG
(2',3'-Dideoxy-3'-L-serinylamino thymidine | CHEMBL...)
Show SMILES Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)CO)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H22N4O6/c1-7-3-18(14(23)17-12(7)21)4-8-2-10(11(6-20)24-8)16-13(22)9(15)5-19/h3,8-11,19-20H,2,4-6,15H2,1H3,(H,16,22)(H,17,21,23)/t8-,9?,10+,11-/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric assay


Bioorg Med Chem 17: 4921-7 (2009)


Article DOI: 10.1016/j.bmc.2009.06.002
BindingDB Entry DOI: 10.7270/Q2XW4JV9
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM111444
PNG
(Ser-aT (Compound 2))
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(N)CO)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H20N4O6/c1-6-3-17(13(22)16-11(6)20)10-2-8(9(5-19)23-10)15-12(21)7(14)4-18/h3,7-10,18-19H,2,4-5,14H2,1H3,(H,15,21)(H,16,20,22)/t7?,8-,9-,10-/m1/s1
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8.00E+4n/an/an/an/an/an/an/an/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India





Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
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
CAM-RNase A


(Bison bison (American bison))
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
Inhibition of bovine pancreatic RNase A by spectrophotometric assay


Bioorg Med Chem 17: 4921-7 (2009)


Article DOI: 10.1016/j.bmc.2009.06.002
BindingDB Entry DOI: 10.7270/Q2XW4JV9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
RNAse A


(Homo sapiens (Human))
BDBM50276039
PNG
(1-[3-(4-CARBOXYPIPERIDIN-1-YL)-3-DEOXY-BETA-D-ARAB...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H]1N1CCC(CC1)C(O)=O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H21N3O7/c19-7-9-11(17-4-1-8(2-5-17)14(22)23)12(21)13(25-9)18-6-3-10(20)16-15(18)24/h3,6,8-9,11-13,19,21H,1-2,4-5,7H2,(H,22,23)(H,16,20,24)/t9-,11-,12+,13-/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
Inhibition of ribonucleolytic activity of RNase A (unknown origin) by agarose gel based assay


Bioorg Med Chem Lett 18: 5503-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.014
BindingDB Entry DOI: 10.7270/Q2SQ907J
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50276040
PNG
(3'-[1-(4-ethoxycarbonylpiperdinyl)]-3'-deoxy-ara-u...)
Show SMILES CCOC(=O)C1CCN(CC1)[C@@H]1[C@@H](CO)O[C@H]([C@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)13-11(9-21)27-15(14(13)23)20-8-5-12(22)18-17(20)25/h5,8,10-11,13-15,21,23H,2-4,6-7,9H2,1H3,(H,18,22,25)/t11-,13-,14+,15-/m1/s1
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1.20E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of ribonucleolytic activity of RNase A (unknown origin) by agarose gel based assay


Bioorg Med Chem Lett 18: 5503-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.014
BindingDB Entry DOI: 10.7270/Q2SQ907J
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM111446
PNG
(N-[2-Hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihyd...)
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H15N3O7/c1-5-3-15(12(21)14-9(5)17)8-2-6(7(4-16)22-8)13-10(18)11(19)20/h3,6-8,16H,2,4H2,1H3,(H,13,18)(H,19,20)(H,14,17,21)/t6-,7-,8-/m1/s1
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1.32E+5n/an/an/an/an/an/an/an/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India





Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50304292
PNG
(2-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-di...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)C(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H15N3O7/c1-5-3-15(12(21)14-9(5)17)8-2-6(7(4-16)22-8)13-10(18)11(19)20/h3,6-8,16H,2,4H2,1H3,(H,13,18)(H,19,20)(H,14,17,21)/t6-,7+,8+/m0/s1
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1.32E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A using dixon plot by spectrophotometric method


Bioorg Med Chem 17: 6491-5 (2009)


Article DOI: 10.1016/j.bmc.2009.08.018
BindingDB Entry DOI: 10.7270/Q2XG9R61
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50331792
PNG
(5'-Carboxy thymidine | CHEMBL1288589)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@H](O2)C(O)=O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C10H12N2O6/c1-4-3-12(10(17)11-8(4)14)6-2-5(13)7(18-6)9(15)16/h3,5-7,13H,2H2,1H3,(H,15,16)(H,11,14,17)/t5-,6+,7-/m0/s1
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1.93E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Competitive inhibition of bovine pancreatic RNase A ribonucleolytic activity of by Dixon plot analysis


Bioorg Med Chem 18: 8257-63 (2010)


Article DOI: 10.1016/j.bmc.2010.10.005
BindingDB Entry DOI: 10.7270/Q22807V3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
RNAse A


(Homo sapiens (Human))
BDBM50304294
PNG
(3-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-di...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)CC(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H17N3O7/c1-6-4-16(13(22)15-12(6)21)10-2-7(8(5-17)23-10)14-9(18)3-11(19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,19,20)(H,15,21,22)/t7-,8+,10+/m0/s1
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3.80E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A using dixon plot by spectrophotometric method


Bioorg Med Chem 17: 6491-5 (2009)


Article DOI: 10.1016/j.bmc.2009.08.018
BindingDB Entry DOI: 10.7270/Q2XG9R61
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM111447
PNG
(N-[2-Hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihyd...)
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)CC(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H17N3O7/c1-6-4-16(13(22)15-12(6)21)10-2-7(8(5-17)23-10)14-9(18)3-11(19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,19,20)(H,15,21,22)/t7-,8-,10-/m1/s1
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3.80E+5n/an/an/an/an/an/an/an/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India





Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
Angiogenin


(Homo sapiens (Human))
BDBM111444
PNG
(Ser-aT (Compound 2))
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(N)CO)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H20N4O6/c1-6-3-17(13(22)16-11(6)20)10-2-8(9(5-19)23-10)15-12(21)7(14)4-18/h3,7-10,18-19H,2,4-5,14H2,1H3,(H,15,21)(H,16,20,22)/t7?,8-,9-,10-/m1/s1
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4.27E+5n/an/an/an/an/an/a6.0n/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India



Assay Description
The assay was carried out in oligovinylsulfonic acid free 0.1 M Mes-NaOH buffer (pH 6.0) containing 0.1 M NaCl using substrate concentration from 20 ...


Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50298712
PNG
(2',3'-Dideoxy-3'-L-tyrosylamino thymidine | CHEMBL...)
Show SMILES Cc1cn(C[C@H]2C[C@H](NC(=O)C(N)Cc3ccc(O)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C20H26N4O6/c1-11-8-24(20(29)23-18(11)27)9-14-7-16(17(10-25)30-14)22-19(28)15(21)6-12-2-4-13(26)5-3-12/h2-5,8,14-17,25-26H,6-7,9-10,21H2,1H3,(H,22,28)(H,23,27,29)/t14-,15?,16+,17-/m1/s1
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4.51E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric assay


Bioorg Med Chem 17: 4921-7 (2009)


Article DOI: 10.1016/j.bmc.2009.06.002
BindingDB Entry DOI: 10.7270/Q2XW4JV9
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM111445
PNG
(Tyr-aT (Compound 3))
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(N)Cc3ccc(O)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H24N4O6/c1-10-8-23(19(28)22-17(10)26)16-7-14(15(9-24)29-16)21-18(27)13(20)6-11-2-4-12(25)5-3-11/h2-5,8,13-16,24-25H,6-7,9,20H2,1H3,(H,21,27)(H,22,26,28)/t13?,14-,15-,16-/m1/s1
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4.51E+5n/an/an/an/an/an/an/an/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India





Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
Angiogenin


(Homo sapiens (Human))
BDBM111446
PNG
(N-[2-Hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihyd...)
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H15N3O7/c1-5-3-15(12(21)14-9(5)17)8-2-6(7(4-16)22-8)13-10(18)11(19)20/h3,6-8,16H,2,4H2,1H3,(H,13,18)(H,19,20)(H,14,17,21)/t6-,7-,8-/m1/s1
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7.75E+5n/an/an/an/an/an/a6.0n/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India



Assay Description
The assay was carried out in oligovinylsulfonic acid free 0.1 M Mes-NaOH buffer (pH 6.0) containing 0.1 M NaCl using substrate concentration from 20 ...


Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50304293
PNG
(4-((2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-di...)
Show SMILES Cc1cn([C@H]2C[C@H](NC(=O)CCC(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H19N3O7/c1-7-5-17(14(23)16-13(7)22)11-4-8(9(6-18)24-11)15-10(19)2-3-12(20)21/h5,8-9,11,18H,2-4,6H2,1H3,(H,15,19)(H,20,21)(H,16,22,23)/t8-,9+,11+/m0/s1
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9.18E+5n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A using dixon plot by spectrophotometric method


Bioorg Med Chem 17: 6491-5 (2009)


Article DOI: 10.1016/j.bmc.2009.08.018
BindingDB Entry DOI: 10.7270/Q2XG9R61
More data for this
Ligand-Target Pair
Angiogenin


(Homo sapiens (Human))
BDBM111447
PNG
(N-[2-Hydroxymethyl-5-(5-methyl-2,4-dioxo-3,4-dihyd...)
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)CC(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C13H17N3O7/c1-6-4-16(13(22)15-12(6)21)10-2-7(8(5-17)23-10)14-9(18)3-11(19)20/h4,7-8,10,17H,2-3,5H2,1H3,(H,14,18)(H,19,20)(H,15,21,22)/t7-,8-,10-/m1/s1
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1.11E+6n/an/an/an/an/an/a6.0n/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India



Assay Description
The assay was carried out in oligovinylsulfonic acid free 0.1 M Mes-NaOH buffer (pH 6.0) containing 0.1 M NaCl using substrate concentration from 20 ...


Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
More data for this
Ligand-Target Pair
Angiogenin


(Homo sapiens (Human))
BDBM111445
PNG
(Tyr-aT (Compound 3))
Show SMILES Cc1cn([C@H]2C[C@@H](NC(=O)C(N)Cc3ccc(O)cc3)[C@@H](CO)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C19H24N4O6/c1-10-8-23(19(28)22-17(10)26)16-7-14(15(9-24)29-16)21-18(27)13(20)6-11-2-4-12(25)5-3-11/h2-5,8,13-16,24-25H,6-7,9,20H2,1H3,(H,21,27)(H,22,26,28)/t13?,14-,15-,16-/m1/s1
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1.25E+6n/an/an/an/an/an/a6.0n/a



SASTRA University, Thanjavur, Tamil Nadu 613401, India



Assay Description
The assay was carried out in oligovinylsulfonic acid free 0.1 M Mes-NaOH buffer (pH 6.0) containing 0.1 M NaCl using substrate concentration from 20 ...


Bioorg Chem 52: 56-61 (2014)


Article DOI: 10.1016/j.bioorg.2013.11.005
BindingDB Entry DOI: 10.7270/Q2MP51ZZ
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