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Compile Data Set for Download or QSAR

Found 1249 hits with Last Name = 'das' and Initial = 's'   
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
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204090
PNG
(CHEMBL3958859)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]\[#6]-c1cc(-[#8])cc(-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8]
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0.000590n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis


Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204086
PNG
(Avarol-3''-Thiosalicylate | CHEMBL238756)
Show SMILES [H][C@@]12CCC=C(C)[C@@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(O)cc(Sc2ccccc2C(O)=O)c1O |r,t:4|
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0.0585n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis


Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM50131385
PNG
((2R,3R,4R,5S)-3,4,5-Trihydroxy-1-(4-phenoxy-benzen...)
Show SMILES ONC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24)/t14-,15+,16+,17+/m0/s1
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0.0610n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Electrophorus electricus (Electric eel))
BDBM50204087
PNG
(CHEMBL3920392)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(-[#8])cc(-[#16]-c2ccccc2-[#6](-[#8])=O)c1-[#8]
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0.221n/an/an/an/an/an/an/an/a



Istituto di Chimica Biomolecolare (ICB)

Curated by ChEMBL


Assay Description
Inhibition of Electrophorus electricus AChE using acetylthiocholine iodide as substrate by Dixon plot analysis


Eur J Med Chem 122: 326-338 (2016)


Article DOI: 10.1016/j.ejmech.2016.06.036
BindingDB Entry DOI: 10.7270/Q2QJ7K8X
More data for this
Ligand-Target Pair
ADAM17


(Homo sapiens (Human))
BDBM50131385
PNG
((2R,3R,4R,5S)-3,4,5-Trihydroxy-1-(4-phenoxy-benzen...)
Show SMILES ONC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1 |r|
Show InChI InChI=1S/C18H20N2O8S/c21-14-10-20(15(18(24)19-25)17(23)16(14)22)29(26,27)13-8-6-12(7-9-13)28-11-4-2-1-3-5-11/h1-9,14-17,21-23,25H,10H2,(H,19,24)/t14-,15+,16+,17+/m0/s1
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2.30n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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3.80n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP2


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50247674
PNG
(2-[7-(3,5-Dimethoxy-benzyloxy)-1,1-dioxo-1,3,4,5-t...)
Show SMILES COc1cc(COc2ccc3c(NCCN(C(CCCCNS(C)(=O)=O)C(=O)NO)S3(=O)=O)c2)cc(OC)c1
Show InChI InChI=1S/C24H34N4O9S2/c1-35-19-12-17(13-20(14-19)36-2)16-37-18-7-8-23-21(15-18)25-10-11-28(39(23,33)34)22(24(29)27-30)6-4-5-9-26-38(3,31)32/h7-8,12-15,22,25-26,30H,4-6,9-11,16H2,1-3H3,(H,27,29)
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5n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21006
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-(meth...)
Show SMILES [#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H49N7O4S/c1-53-28-36(46-37(49)27-31-19-21-33(22-20-31)32-16-9-4-10-17-32)40(52)47-34(18-11-24-45-41(42)43)39(51)48-35(26-30-14-7-3-8-15-30)38(50)44-25-23-29-12-5-2-6-13-29/h2-10,12-17,19-22,34-36H,11,18,23-28H2,1H3,(H,44,50)(H,46,49)(H,47,52)(H,48,51)(H4,42,43,45)/t34-,35+,36+/m1/s1
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19 -44.1n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20998
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-pheny...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H47N7O4S/c41-40(42)44-23-10-17-33(38(50)47-34(25-29-13-6-2-7-14-29)37(49)43-24-22-28-11-4-1-5-12-28)46-39(51)35(27-52)45-36(48)26-30-18-20-32(21-19-30)31-15-8-3-9-16-31/h1-9,11-16,18-21,33-35,52H,10,17,22-27H2,(H,43,49)(H,45,48)(H,46,51)(H,47,50)(H4,41,42,44)/t33-,34+,35+/m1/s1
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21 -43.8n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20997
PNG
((2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-{[(1S...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C57H64N8O6/c58-57(59)62-35-12-20-50(56(71)65-51(37-41-25-31-48(66)32-26-41)54(69)61-36-33-40-13-4-1-5-14-40)64-55(70)49(63-53(68)39-43-23-29-47(30-24-43)45-17-8-3-9-18-45)19-10-11-34-60-52(67)38-42-21-27-46(28-22-42)44-15-6-2-7-16-44/h1-9,13-18,21-32,49-51,66H,10-12,19-20,33-39H2,(H,60,67)(H,61,69)(H,63,68)(H,64,70)(H,65,71)(H4,58,59,62)/t49-,50+,51-/m0/s1
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23 -43.6n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20999
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C47H53N7O4S/c48-47(49)51-28-13-22-40(45(57)54-41(30-35-16-7-2-8-17-35)44(56)50-29-27-34-14-5-1-6-15-34)53-46(58)42(33-59-32-37-18-9-3-10-19-37)52-43(55)31-36-23-25-39(26-24-36)38-20-11-4-12-21-38/h1-12,14-21,23-26,40-42H,13,22,27-33H2,(H,50,56)(H,52,55)(H,53,58)(H,54,57)(H4,48,49,51)/t40-,41+,42+/m1/s1
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24 -43.5n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
RNAse A


(Homo sapiens (Human))
BDBM50292713
PNG
(5'-phospho-2'-deoxyuridine 3-pyrophosphate (P'->5'...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(30)15(9(4-27)38-18)39-42(34,35)40-41(32,33)36-5-10-8(28)3-12(37-10)25-2-1-11(29)24-19(25)31/h1-2,6-10,12,14-15,18,27-28,30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,29,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
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27n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of RNase A


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50342010
PNG
(5'-phospho-2'-deoxyuridine-3'-pyrophosphate(P'->5'...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2OP(O)(=O)OP(O)(O)=O)n2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C19H26N7O17P3/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(29)15(9(4-27)40-18)42-45(34,35)38-5-10-8(41-46(36,37)43-44(31,32)33)3-12(39-10)25-2-1-11(28)24-19(25)30/h1-2,6-10,12,14-15,18,27,29H,3-5H2,(H,34,35)(H,36,37)(H2,20,21,22)(H,24,28,30)(H2,31,32,33)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
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27n/an/an/an/an/an/a5.9n/a



Indian Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A at pH 5.9 by spectrophotometric method


Bioorg Med Chem 19: 2478-84 (2011)


Article DOI: 10.1016/j.bmc.2010.08.059
BindingDB Entry DOI: 10.7270/Q2736R7B
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CAM-RNase A


(Bison bison (American bison))
BDBM50292721
PNG
(CHEMBL504858 | [({[(2R,3S,4R,5R)-5-(6-amino-9H-pur...)
Show SMILES Cc1cn([C@H]2C[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O
Show InChI InChI=1S/C20H29N7O20P4/c1-8-3-26(20(30)25-18(8)29)12-2-9(10(43-12)4-41-48(31,32)33)45-51(39,40)47-50(37,38)42-5-11-15(46-49(34,35)36)14(28)19(44-11)27-7-24-13-16(21)22-6-23-17(13)27/h3,6-7,9-12,14-15,19,28H,2,4-5H2,1H3,(H,37,38)(H,39,40)(H2,21,22,23)(H,25,29,30)(H2,31,32,33)(H2,34,35,36)/t9-,10+,11+,12+,14+,15+,19+/m0/s1
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41n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A by spectrophotometric method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin L1


(Homo sapiens (Human))
BDBM20993
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H47N7O5S/c41-40(42)44-22-7-12-33(46-39(52)35(26-53)45-36(49)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)38(51)47-34(24-28-15-19-32(48)20-16-28)37(50)43-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,48,53H,7,12,21-26H2,(H,43,50)(H,45,49)(H,46,52)(H,47,51)(H4,41,42,44)/t33-,34+,35+/m1/s1
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45 -41.9n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Collagenase


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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46.7n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP9


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Collagenase 3


(Homo sapiens (Human))
BDBM11548
PNG
(CHEMBL100570 | N-hydroxy-2-[(4-methoxy-1,1-bipheny...)
Show SMILES COc1ccc(cc1)-c1ccc(CN2C(CCS2(=O)=O)C(=O)NO)cc1
Show InChI InChI=1S/C18H20N2O5S/c1-25-16-8-6-15(7-9-16)14-4-2-13(3-5-14)12-20-17(18(21)19-22)10-11-26(20,23)24/h2-9,17,22H,10-12H2,1H3,(H,19,21)
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55n/an/an/an/an/an/an/an/a



The M. S. University of Baroda

Curated by ChEMBL


Assay Description
Inhibition of MMP13


Bioorg Med Chem 17: 444-59 (2009)


Article DOI: 10.1016/j.bmc.2008.11.067
BindingDB Entry DOI: 10.7270/Q2WH2QWZ
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20996
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c2ccc(cc2)-c2ccccc2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccc(-[#8])cc2)-[#6](=O)-[#7]-[#6]-[#6]-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C48H55N7O6S/c1-61-40-24-18-36(19-25-40)31-62-32-43(53-44(57)30-35-14-20-38(21-15-35)37-11-6-3-7-12-37)47(60)54-41(13-8-27-52-48(49)50)46(59)55-42(29-34-16-22-39(56)23-17-34)45(58)51-28-26-33-9-4-2-5-10-33/h2-7,9-12,14-25,41-43,56H,8,13,26-32H2,1H3,(H,51,58)(H,53,57)(H,54,60)(H,55,59)(H4,49,50,52)/t41-,42+,43+/m1/s1
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112 -39.7n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM20995
PNG
((2R)-2-[(2R)-3-(benzylsulfanyl)-2-[1-(4-phenylphen...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#16]-[#6]-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C47H53N7O5S/c48-47(49)51-27-10-17-40(45(58)54-41(29-34-20-24-39(55)25-21-34)44(57)50-28-26-33-11-4-1-5-12-33)53-46(59)42(32-60-31-36-13-6-2-7-14-36)52-43(56)30-35-18-22-38(23-19-35)37-15-8-3-9-16-37/h1-9,11-16,18-25,40-42,55H,10,17,26-32H2,(H,50,57)(H,52,56)(H,53,59)(H,54,58)(H4,48,49,51)/t40-,41+,42+/m1/s1
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155 -38.9n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Eosinophil-derived neurotoxin (EDN)


(Homo sapiens (Human))
BDBM50292713
PNG
(5'-phospho-2'-deoxyuridine 3-pyrophosphate (P'->5'...)
Show SMILES Nc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H]1O |r|
Show InChI InChI=1S/C19H25N7O14P2/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(30)15(9(4-27)38-18)39-42(34,35)40-41(32,33)36-5-10-8(28)3-12(37-10)25-2-1-11(29)24-19(25)31/h1-2,6-10,12,14-15,18,27-28,30H,3-5H2,(H,32,33)(H,34,35)(H2,20,21,22)(H,24,29,31)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
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180n/an/an/an/an/an/an/an/a



Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of human EDN


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1 |r|
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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188n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged Bcl-XL expressed in Escherichia coli BL21 (DE3) and Flu-Bak peptide interaction by fluorescence polarization as...


J Med Chem 52: 5937-49 (2009)


Article DOI: 10.1021/jm9005059
BindingDB Entry DOI: 10.7270/Q28053JD
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21005
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-pheny...)
Show SMILES [#6]-[#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C42H51N7O4/c1-2-13-35(47-38(50)29-32-21-23-34(24-22-32)33-18-10-5-11-19-33)40(52)48-36(20-12-26-46-42(43)44)41(53)49-37(28-31-16-8-4-9-17-31)39(51)45-27-25-30-14-6-3-7-15-30/h3-11,14-19,21-24,35-37H,2,12-13,20,25-29H2,1H3,(H,45,51)(H,47,50)(H,48,52)(H,49,53)(H4,43,44,46)/t35-,36+,37-/m0/s1
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460 -36.2n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21000
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2R)-3-{[(4-...)
Show SMILES [#6]-[#8]-c1ccc(-[#6]-[#16]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c2ccc(cc2)-c2ccccc2)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c2ccccc2)-[#6](=O)-[#7]-[#6]-[#6]-c2ccccc2)cc1 |r|
Show InChI InChI=1S/C48H55N7O5S/c1-60-40-25-21-37(22-26-40)32-61-33-43(53-44(56)31-36-19-23-39(24-20-36)38-16-9-4-10-17-38)47(59)54-41(18-11-28-52-48(49)50)46(58)55-42(30-35-14-7-3-8-15-35)45(57)51-29-27-34-12-5-2-6-13-34/h2-10,12-17,19-26,41-43H,11,18,27-33H2,1H3,(H,51,57)(H,53,56)(H,54,59)(H,55,58)(H4,49,50,52)/t41-,42+,43+/m1/s1
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464 -36.1n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Cathepsin L1


(Homo sapiens (Human))
BDBM21001
PNG
((2S)-N-[(1R)-4-[(diaminomethylidene)amino]-1-{[(1S...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C57H64N8O5/c58-57(59)62-36-15-25-50(56(70)65-51(38-42-18-7-2-8-19-42)54(68)61-37-34-41-16-5-1-6-17-41)64-55(69)49(63-53(67)40-44-28-32-48(33-29-44)46-22-11-4-12-23-46)24-13-14-35-60-52(66)39-43-26-30-47(31-27-43)45-20-9-3-10-21-45/h1-12,16-23,26-33,49-51H,13-15,24-25,34-40H2,(H,60,66)(H,61,68)(H,63,67)(H,64,69)(H,65,70)(H4,58,59,62)/t49-,50+,51-/m0/s1
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511 -35.9n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50292724
PNG
(CHEMBL460901 | URACIL ARABINOSE-3'-PHOSPHATE | ara...)
Show SMILES OC[C@H]1O[C@H]([C@@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6+,7-,8-/m1/s1
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6.00E+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 method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (Human))
BDBM21002
PNG
((2R)-5-[(diaminomethylidene)amino]-N-[(1S)-2-(4-hy...)
Show SMILES [#6]-[#6]-[#6@H](-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H49N7O5/c1-2-34(46-37(50)27-30-15-19-32(20-16-30)31-12-7-4-8-13-31)39(52)47-35(14-9-24-45-41(42)43)40(53)48-36(26-29-17-21-33(49)22-18-29)38(51)44-25-23-28-10-5-3-6-11-28/h3-8,10-13,15-22,34-36,49H,2,9,14,23-27H2,1H3,(H,44,51)(H,46,50)(H,47,52)(H,48,53)(H4,42,43,45)/t34-,35+,36-/m0/s1
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6.00E+3 -29.8n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
Induced myeloid leukemia cell differentiation protein Mcl-1


(Homo sapiens (Human))
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O |(-4.44,-1.63,;-5.78,-.86,;-7.11,-1.63,;-5.78,.68,;-7.11,1.45,;-8.44,.68,;-7.11,2.99,;-8.44,3.76,;-5.78,3.76,;-5.78,5.3,;-4.44,6.07,;-4.44,2.99,;-3.11,3.76,;-3.11,5.3,;-1.77,2.99,;-1.77,1.45,;-.44,.68,;-3.11,.68,;-4.44,1.45,;-.44,3.76,;-.44,5.3,;-1.77,6.07,;.89,6.07,;2.23,5.3,;3.56,6.07,;3.56,7.61,;4.89,8.38,;2.23,8.38,;4.89,5.3,;6.23,6.07,;4.89,3.76,;6.23,2.99,;3.56,2.99,;3.56,1.45,;4.89,.68,;2.23,3.76,;.89,2.99,;.89,1.45,)|
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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6.54E+3n/an/an/an/an/an/an/an/a



University of Minnesota

Curated by ChEMBL


Assay Description
Inhibition of recombinant His6-tagged MCL1 (171-326) expressed in Escherichia coli BL21 (DE3) and Flu-Bak peptide interaction by fluorescence polariz...


J Med Chem 52: 5937-49 (2009)


Article DOI: 10.1021/jm9005059
BindingDB Entry DOI: 10.7270/Q28053JD
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)
CAM-RNase A


(Bison bison (American bison))
BDBM50292723
PNG
((2R,3R,4R,5R)-2-(2,4-dioxo-3,4-dihydropyrimidin-1(...)
Show SMILES OC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O9P/c12-3-4-6(14)7(20-21(16,17)18)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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7.10E+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 method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin L1


(Homo sapiens (Human))
BDBM21003
PNG
((2R)-5-[(diaminomethylidene)amino]-2-[(2S)-2-forma...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#7+])-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C40H48N8O5/c41-26-35(46-36(50)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30)39(53)47-33(12-7-22-45-40(42)43)38(52)48-34(24-28-15-19-32(49)20-16-28)37(51)44-23-21-27-8-3-1-4-9-27/h1-6,8-11,13-20,33-35,49H,7,12,21-26,41H2,(H,44,51)(H,46,50)(H,47,53)(H,48,52)(H4,42,43,45)/p+1/t33-,34+,35+/m1/s1
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1.07E+4 -28.4n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
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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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))
BDBM50438455
PNG
(CHEMBL2414522)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CS(=O)(=O)CC(O)=O)O2)S(=O)(=O)CC(O)=O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H18N2O11S2/c1-7-3-16(14(22)15-13(7)21)10-2-9(29(25,26)6-12(19)20)8(27-10)4-28(23,24)5-11(17)18/h3,8-10H,2,4-6H2,1H3,(H,17,18)(H,19,20)(H,15,21,22)/t8-,9+,10-/m1/s1
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2.50E+4n/an/an/an/an/an/an/an/a



Institute of Technology Kharagpur

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 4634-45 (2013)


Article DOI: 10.1016/j.bmc.2013.05.047
BindingDB Entry DOI: 10.7270/Q2WQ056P
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50242173
PNG
((2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-4...)
Show SMILES O[C@H]1[C@H](Oc2cc3oc(cc(=O)c3c(O)c2O)-c2ccccc2)O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O |r|
Show InChI InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
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2.54E+4n/an/an/an/an/an/an/an/a



Department of Chemistry, Tripura University, Suryamaninagar 799022, Tripura, India. Electronic address: dindabtu@gmail.com.

Curated by ChEMBL




Eur J Med Chem 131: 68-80 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.004
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)
CAM-RNase A


(Bison bison (American bison))
BDBM50438453
PNG
(CHEMBL2414524)
Show SMILES Cc1cn([C@H]2C[C@H]([C@@H](CS(=O)(=O)CC(O)=O)O2)S(=O)(=O)CC(O)=O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H18N2O11S2/c1-7-3-16(14(22)15-13(7)21)10-2-9(29(25,26)6-12(19)20)8(27-10)4-28(23,24)5-11(17)18/h3,8-10H,2,4-6H2,1H3,(H,17,18)(H,19,20)(H,15,21,22)/t8-,9-,10-/m1/s1
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3.90E+4n/an/an/an/an/an/an/an/a



Institute of Technology Kharagpur

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 4634-45 (2013)


Article DOI: 10.1016/j.bmc.2013.05.047
BindingDB Entry DOI: 10.7270/Q2WQ056P
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
Cathepsin L1


(Homo sapiens (Human))
BDBM21004
PNG
((3S)-3-{[(1R)-4-[(diaminomethylidene)amino]-1-{[(1...)
Show SMILES [#7]\[#6](-[#7])=[#7]/[#6]-[#6]-[#6]-[#6@@H](-[#7]-[#6](=O)-[#6@H](-[#6]-[#6](-[#8-])=O)-[#7]-[#6](=O)-[#6]-c1ccc(cc1)-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccc(-[#8])cc1)-[#6](=O)-[#7]-[#6]-[#6]-c1ccccc1 |r|
Show InChI InChI=1S/C41H47N7O7/c42-41(43)45-22-7-12-33(39(54)48-34(24-28-15-19-32(49)20-16-28)38(53)44-23-21-27-8-3-1-4-9-27)47-40(55)35(26-37(51)52)46-36(50)25-29-13-17-31(18-14-29)30-10-5-2-6-11-30/h1-6,8-11,13-20,33-35,49H,7,12,21-26H2,(H,44,53)(H,46,50)(H,47,55)(H,48,54)(H,51,52)(H4,42,43,45)/p-1/t33-,34+,35+/m1/s1
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5.75E+4 -24.2n/an/an/an/an/a5.525



National Research Council Canada



Assay Description
Fluorescence was monitored on a SPEX Fluorolog-2 spectrofluorometer with the excitation and emission wavelengths set at 380 and 440 nm, respectively....


J Med Chem 51: 1361-8 (2008)


Article DOI: 10.1021/jm701190v
BindingDB Entry DOI: 10.7270/Q21Z42QB
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50342006
PNG
(5'-Deoxy-5'-N-(4-carboxypiperidinyl)uridine | CHEM...)
Show SMILES O[C@@H]1[C@@H](CN2CCC(CC2)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H21N3O7/c19-10-3-6-18(15(24)16-10)13-12(21)11(20)9(25-13)7-17-4-1-8(2-5-17)14(22)23/h3,6,8-9,11-13,20-21H,1-2,4-5,7H2,(H,22,23)(H,16,19,24)/t9-,11-,12-,13-/m1/s1
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6.10E+4n/an/an/an/an/an/an/an/a



Indian Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as a substrate by Dixon plot analysis


Bioorg Med Chem 19: 2478-84 (2011)


Article DOI: 10.1016/j.bmc.2010.08.059
BindingDB Entry DOI: 10.7270/Q2736R7B
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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))
BDBM50342006
PNG
(5'-Deoxy-5'-N-(4-carboxypiperidinyl)uridine | CHEM...)
Show SMILES O[C@@H]1[C@@H](CN2CCC(CC2)C(O)=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C15H21N3O7/c19-10-3-6-18(15(24)16-10)13-12(21)11(20)9(25-13)7-17-4-1-8(2-5-17)14(22)23/h3,6,8-9,11-13,20-21H,1-2,4-5,7H2,(H,22,23)(H,16,19,24)/t9-,11-,12-,13-/m1/s1
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7.50E+4n/an/an/an/an/an/an/an/a



Indian Institute of Technology

Curated by ChEMBL


Assay Description
Inhibition of bovine pancreatic RNase A using 2',3'-cCMP as a substrate by Lineweaver-Burk analysis


Bioorg Med Chem 19: 2478-84 (2011)


Article DOI: 10.1016/j.bmc.2010.08.059
BindingDB Entry DOI: 10.7270/Q2736R7B
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CAM-RNase A


(Bison bison (American bison))
BDBM50292715
PNG
(5'-deoxy-5'-N-(ethyl isonipecotatyl)uridine | CHEM...)
Show SMILES CCOC(=O)C1CCN(C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)CC1 |r|
Show InChI InChI=1S/C17H25N3O7/c1-2-26-16(24)10-3-6-19(7-4-10)9-11-13(22)14(23)15(27-11)20-8-5-12(21)18-17(20)25/h5,8,10-11,13-15,22-23H,2-4,6-7,9H2,1H3,(H,18,21,25)/t11-,13-,14-,15-/m1/s1
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7.70E+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 method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
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
CAM-RNase A


(Bison bison (American bison))
BDBM50292722
PNG
(3'-UMP | 3'-uridylic acid | CHEMBL460741)
Show SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1ccc(=O)[nH]c1=O |r|
Show InChI InChI=1S/C9H13N2O9P/c12-3-4-7(20-21(16,17)18)6(14)8(19-4)11-2-1-5(13)10-9(11)15/h1-2,4,6-8,12,14H,3H2,(H,10,13,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
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8.20E+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 method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
CAM-RNase A


(Bison bison (American bison))
BDBM50438456
PNG
(CHEMBL2414521)
Show SMILES Cc1cn([C@H]2C[C@@H]([C@@H](CO)O2)S(=O)(=O)CC(O)=O)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16N2O8S/c1-6-3-14(12(19)13-11(6)18)9-2-8(7(4-15)22-9)23(20,21)5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9-/m1/s1
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8.80E+4n/an/an/an/an/an/an/an/a



Institute of Technology Kharagpur

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 4634-45 (2013)


Article DOI: 10.1016/j.bmc.2013.05.047
BindingDB Entry DOI: 10.7270/Q2WQ056P
More data for this
Ligand-Target Pair
CAM-RNase A


(Bison bison (American bison))
BDBM50438454
PNG
(CHEMBL2414523)
Show SMILES Cc1cn([C@H]2C[C@H](SCC(O)=O)[C@@H](CSCC(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C14H18N2O7S2/c1-7-3-16(14(22)15-13(7)21)10-2-9(25-6-12(19)20)8(23-10)4-24-5-11(17)18/h3,8-10H,2,4-6H2,1H3,(H,17,18)(H,19,20)(H,15,21,22)/t8-,9+,10-/m1/s1
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9.30E+4n/an/an/an/an/an/an/an/a



Institute of Technology Kharagpur

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 4634-45 (2013)


Article DOI: 10.1016/j.bmc.2013.05.047
BindingDB Entry DOI: 10.7270/Q2WQ056P
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))
BDBM50438451
PNG
(CHEMBL2414510)
Show SMILES Cc1cn([C@H]2C[C@H](O)[C@@H](CS(=O)(=O)CC(O)=O)O2)c(=O)[nH]c1=O |r|
Show InChI InChI=1S/C12H16N2O8S/c1-6-3-14(12(19)13-11(6)18)9-2-7(15)8(22-9)4-23(20,21)5-10(16)17/h3,7-9,15H,2,4-5H2,1H3,(H,16,17)(H,13,18,19)/t7-,8+,9+/m0/s1
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9.50E+4n/an/an/an/an/an/an/an/a



Institute of Technology Kharagpur

Curated by ChEMBL


Assay Description
Reversible competitive inhibition of bovine pancreatic RNase A using 2',3'-cCMP as substrate by Lineweaver-Burk plot analysis


Bioorg Med Chem 21: 4634-45 (2013)


Article DOI: 10.1016/j.bmc.2013.05.047
BindingDB Entry DOI: 10.7270/Q2WQ056P
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
CAM-RNase A


(Bison bison (American bison))
BDBM50292714
PNG
(3'-N-piperidine-4-carboxyl-3'-deoxyara-uridine | C...)
Show SMILES OC[C@]1(O[C@H]([C@@H](O)[C@@H]1N1CCCCC1)n1ccc(=O)[nH]c1=O)C(O)=O |r|
Show InChI InChI=1S/C15H21N3O7/c19-8-15(13(22)23)11(17-5-2-1-3-6-17)10(21)12(25-15)18-7-4-9(20)16-14(18)24/h4,7,10-12,19,21H,1-3,5-6,8H2,(H,22,23)(H,16,20,24)/t10-,11-,12+,15+/m0/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 method


J Med Chem 52: 932-42 (2009)


Article DOI: 10.1021/jm800724t
BindingDB Entry DOI: 10.7270/Q2H99570
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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