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Compile Data Set for Download or QSAR

Found 64 hits with Last Name = 'rogers' and Initial = 'h'   
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
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50045179
PNG
((R)-4-[2-(3,4-Dichloro-phenyl)-acetyl]-3-pyrrolidi...)
Show SMILES COC(=O)N1CCN([C@@H](CN2CCCC2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-27-19(26)23-8-9-24(15(13-23)12-22-6-2-3-7-22)18(25)11-14-4-5-16(20)17(21)10-14/h4-5,10,15H,2-3,6-9,11-13H2,1H3/t15-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280147
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C19H25Cl2N3O3/c1-13(25)23-6-7-24(15(11-23)10-22-5-4-16(26)12-22)19(27)9-14-2-3-17(20)18(21)8-14/h2-3,8,15-16,26H,4-7,9-12H2,1H3/t15?,16-/m0/s1
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n/an/a 0.220n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280145
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C20H29N3O5S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)29(2,27)28/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280149
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C20H26F3N3O3/c1-14(27)25-8-9-26(17(12-25)11-24-7-6-18(28)13-24)19(29)10-15-2-4-16(5-3-15)20(21,22)23/h2-5,17-18,28H,6-13H2,1H3/t17?,18-/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19153
PNG
((1S,7R,10S,16E,21R)-7,21-bis(propan-2-yl)-2-oxa-12...)
Show SMILES CC(C)[C@H]1NC(=O)C[C@@H]2OC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C |r,t:26|
Show InChI InChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1
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n/an/a 1.60n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19152
PNG
((1S,7R,10S,16E,21R)-21-methyl-7-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O |r,t:13|
Show InChI InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13-6-4-5-7-31-32-10-14(19(28)24-17)23-18(27)12(3)22-15(25)8-13/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14-,17-/m1/s1
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n/an/a 1.60n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C |r,t:12|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 3.97n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280148
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1cc(F)cc(F)c1
Show InChI InChI=1S/C19H25F2N3O3/c1-13(25)23-4-5-24(17(11-23)10-22-3-2-18(26)12-22)19(27)8-14-6-15(20)9-16(21)7-14/h6-7,9,17-18,26H,2-5,8,10-12H2,1H3/t17?,18-/m0/s1
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n/an/a 4.60n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280150
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C19H26N4O5/c1-14(24)21-8-9-22(17(12-21)11-20-7-6-18(25)13-20)19(26)10-15-2-4-16(5-3-15)23(27)28/h2-5,17-18,25H,6-13H2,1H3/t17?,18-/m0/s1
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n/an/a 6.30n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM83435
PNG
(2-[3-[1-[2-(3,4-dichlorophenyl)ethanoyl-methyl-ami...)
Show SMILES CN(C(CN1CCCC1)c1cccc(OCC(O)=O)c1)C(=O)Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C23H26Cl2N2O4/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30)
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n/an/a 7.40n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50358043
PNG
(CHEMBL1794051 | GW-5074)
Show SMILES OC1Nc2ccc(I)cc2C1=Cc1cc(Br)c(O)c(Br)c1
Show InChI InChI=1S/C15H10Br2INO2/c16-11-4-7(5-12(17)14(11)20)3-10-9-6-8(18)1-2-13(9)19-15(10)21/h1-6,15,19-21H
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n/an/a 9n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280142
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1cccc(c1)[N+]([O-])=O
Show InChI InChI=1S/C19H26N4O5/c1-14(24)21-7-8-22(17(12-21)11-20-6-5-18(25)13-20)19(26)10-15-3-2-4-16(9-15)23(27)28/h2-4,9,17-18,25H,5-8,10-13H2,1H3/t17?,18-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19154
PNG
((6R,9R,12R,16R)-9,12-dimethyl-6-(propan-2-yl)-16-[...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](OC(=O)CNC1=O)\C=C\CCS |r|
Show InChI InChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14?,17-/m1/s1
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n/an/a 17.5n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280143
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CSc1ccc(CC(=O)N2CCN(CC2CN2CC[C@H](O)C2)C(C)=O)cc1
Show InChI InChI=1S/C20H29N3O3S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 37n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280144
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES COc1cccc(CC(=O)N2CCN(CC2CN2CC[C@H](O)C2)C(C)=O)c1
Show InChI InChI=1S/C20H29N3O4/c1-15(24)22-8-9-23(17(13-22)12-21-7-6-18(25)14-21)20(26)11-16-4-3-5-19(10-16)27-2/h3-5,10,17-18,25H,6-9,11-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 49n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19155
PNG
((6R,9S,12R,16R)-16-[(1E)-4-(acetylsulfanyl)but-1-e...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](OC(=O)CNC1=O)\C=C\CCSC(C)=O |r|
Show InChI InChI=1S/C22H34N4O7S/c1-12(2)19-22(32)23-11-18(29)33-16(8-6-7-9-34-15(5)27)10-17(28)24-13(3)20(30)25-14(4)21(31)26-19/h6,8,12-14,16,19H,7,9-11H2,1-5H3,(H,23,32)(H,24,28)(H,25,30)(H,26,31)/b8-6+/t13-,14+,16?,19-/m1/s1
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n/an/a>100n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280151
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccc(cc1)S(C)=O
Show InChI InChI=1S/C20H29N3O4S/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(6-4-16)28(2)27/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-,28?/m0/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 196n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280146
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES COc1ccc(CC(=O)N2CCN(CC2CN2CC[C@H](O)C2)C(C)=O)cc1
Show InChI InChI=1S/C20H29N3O4/c1-15(24)22-9-10-23(17(13-22)12-21-8-7-18(25)14-21)20(26)11-16-3-5-19(27-2)6-4-16/h3-6,17-18,25H,7-14H2,1-2H3/t17?,18-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50095423
PNG
(5-tert-Butyl-3-(3-phenyl-ureido)-thiophene-2-carbo...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccccc1)C(C)(C)C
Show InChI InChI=1S/C17H20N2O3S/c1-17(2,3)13-10-12(14(23-13)15(20)22-4)19-16(21)18-11-8-6-5-7-9-11/h5-10H,1-4H3,(H2,18,19,21)
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n/an/a 290n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
MAP kinase p38


(Homo sapiens (Human))
BDBM50105619
PNG
(1-(5-tert-Butyl-isoxazol-3-yl)-3-(4-phenoxy-phenyl...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)no1
Show InChI InChI=1S/C20H21N3O3/c1-20(2,3)17-13-18(23-26-17)22-19(24)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,21,22,23,24)
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n/an/a 360n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL




Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
Kappa-type opioid receptor


(Homo sapiens (Human))
BDBM50280141
PNG
(1-[4-Acetyl-2-((S)-3-hydroxy-pyrrolidin-1-ylmethyl...)
Show SMILES CC(=O)N1CCN(C(CN2CC[C@H](O)C2)C1)C(=O)Cc1ccccc1
Show InChI InChI=1S/C19H27N3O3/c1-15(23)21-9-10-22(19(25)11-16-5-3-2-4-6-16)17(13-21)12-20-8-7-18(24)14-20/h2-6,17-18,24H,7-14H2,1H3/t17?,18-/m0/s1
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n/an/a 400n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Agonistic activity at kappa opioid receptor of rabbit vas deferens


Bioorg Med Chem Lett 2: 1275-1278 (1992)


Article DOI: 10.1016/S0960-894X(00)80229-2
BindingDB Entry DOI: 10.7270/Q2125SKN
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105619
PNG
(1-(5-tert-Butyl-isoxazol-3-yl)-3-(4-phenoxy-phenyl...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccccc3)cc2)no1
Show InChI InChI=1S/C20H21N3O3/c1-20(2,3)17-13-18(23-26-17)22-19(24)21-14-9-11-16(12-10-14)25-15-7-5-4-6-8-15/h4-13H,1-3H3,(H2,21,22,23,24)
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n/an/a 540n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 775n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19151
PNG
((1S,4S,7Z,10S,16E,21R)-7-ethylidene-4,21-bis(propa...)
Show SMILES C\C=C1/NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@@H](NC1=O)C(C)C |r,t:12|
Show InChI InChI=1S/C24H36N4O6S2/c1-6-16-21(30)28-20(14(4)5)24(33)34-15-9-7-8-10-35-36-12-17(22(31)25-16)26-23(32)19(13(2)3)27-18(29)11-15/h6-7,9,13-15,17,19-20H,8,10-12H2,1-5H3,(H,25,31)(H,26,32)(H,27,29)(H,28,30)/b9-7+,16-6-/t15-,17-,19-,20+/m1/s1
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n/an/a 787n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19152
PNG
((1S,7R,10S,16E,21R)-21-methyl-7-(propan-2-yl)-2-ox...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H]2CSSCC\C=C\[C@H](CC(=O)N[C@H](C)C(=O)N2)OC(=O)CNC1=O |r,t:13|
Show InChI InChI=1S/C20H30N4O6S2/c1-11(2)17-20(29)21-9-16(26)30-13-6-4-5-7-31-32-10-14(19(28)24-17)23-18(27)12(3)22-15(25)8-13/h4,6,11-14,17H,5,7-10H2,1-3H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b6-4+/t12-,13-,14-,17-/m1/s1
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n/an/a 881n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19153
PNG
((1S,7R,10S,16E,21R)-7,21-bis(propan-2-yl)-2-oxa-12...)
Show SMILES CC(C)[C@H]1NC(=O)C[C@@H]2OC(=O)CNC(=O)[C@H](NC(=O)[C@@H](CSSCC\C=C\2)NC1=O)C(C)C |r,t:26|
Show InChI InChI=1S/C22H34N4O6S2/c1-12(2)18-21(30)23-10-17(28)32-14-7-5-6-8-33-34-11-15(20(29)26-18)24-22(31)19(13(3)4)25-16(27)9-14/h5,7,12-15,18-19H,6,8-11H2,1-4H3,(H,23,30)(H,24,31)(H,25,27)(H,26,29)/b7-5+/t14-,15-,18-,19-/m1/s1
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n/an/a 897n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105601
PNG
(5-tert-Butyl-3-[3-(5-methyl-[1,3,4]thiadiazol-2-yl...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1nnc(C)s1)C(C)(C)C
Show InChI InChI=1S/C14H18N4O3S2/c1-7-17-18-13(22-7)16-12(20)15-8-6-9(14(2,3)4)23-10(8)11(19)21-5/h6H,1-5H3,(H2,15,16,18,20)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095399
PNG
(5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carb...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1S/C18H22N2O3S/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5/h6-10H,1-5H3,(H2,19,20,22)
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n/an/a 1.70E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105621
PNG
(5-tert-Butyl-3-[3-(5-cyclopropyl-[1,3,4]thiadiazol...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1nnc(s1)C1CC1)C(C)(C)C
Show InChI InChI=1S/C16H20N4O3S2/c1-16(2,3)10-7-9(11(24-10)13(21)23-4)17-14(22)18-15-20-19-12(25-15)8-5-6-8/h7-8H,5-6H2,1-4H3,(H2,17,18,20,22)
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n/an/a 1.90E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105597
PNG
(5-tert-Butyl-3-[3-(5-ethyl-[1,3,4]thiadiazol-2-yl)...)
Show SMILES CCc1nnc(NC(=O)Nc2cc(sc2C(=O)OC)C(C)(C)C)s1
Show InChI InChI=1S/C15H20N4O3S2/c1-6-10-18-19-14(24-10)17-13(21)16-8-7-9(15(2,3)4)23-11(8)12(20)22-5/h7H,6H2,1-5H3,(H2,16,17,19,21)
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n/an/a 2.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095428
PNG
(5-tert-Butyl-3-(3-p-tolyl-ureido)-1H-pyrrole-2-car...)
Show SMILES COC(=O)c1[nH]c(cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1S/C18H23N3O3/c1-11-6-8-12(9-7-11)19-17(23)20-13-10-14(18(2,3)4)21-15(13)16(22)24-5/h6-10,21H,1-5H3,(H2,19,20,23)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095396
PNG
(5-tert-Butyl-3-(3-p-tolyl-ureido)-furan-2-carboxyl...)
Show SMILES COC(=O)c1oc(cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1S/C18H22N2O4/c1-11-6-8-12(9-7-11)19-17(22)20-13-10-14(18(2,3)4)24-15(13)16(21)23-5/h6-10H,1-5H3,(H2,19,20,22)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105606
PNG
(5-tert-Butyl-3-[3-(4-methyl-thiophen-2-yl)-ureido]...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1cc(C)cs1)C(C)(C)C
Show InChI InChI=1S/C16H20N2O3S2/c1-9-6-12(22-8-9)18-15(20)17-10-7-11(16(2,3)4)23-13(10)14(19)21-5/h6-8H,1-5H3,(H2,17,18,20)
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n/an/a 3.10E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105620
PNG
(5-tert-Butyl-3-[3-(5-methyl-thiophen-2-yl)-ureido]...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccc(C)s1)C(C)(C)C
Show InChI InChI=1S/C16H20N2O3S2/c1-9-6-7-12(22-9)18-15(20)17-10-8-11(16(2,3)4)23-13(10)14(19)21-5/h6-8H,1-5H3,(H2,17,18,20)
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n/an/a 3.70E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105612
PNG
(5-Isopropyl-3-(3-p-tolyl-ureido)-thiophene-2-carbo...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccc(C)cc1)C(C)C
Show InChI InChI=1S/C17H20N2O3S/c1-10(2)14-9-13(15(23-14)16(20)22-4)19-17(21)18-12-7-5-11(3)6-8-12/h5-10H,1-4H3,(H2,18,19,21)
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n/an/a 4.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095403
PNG
(1-(5-tert-butyl-2-(methylcarbamoyl)thiophen-3-yl)-...)
Show SMILES CNC(=O)c1sc(cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1S/C18H23N3O2S/c1-11-6-8-12(9-7-11)20-17(23)21-13-10-14(18(2,3)4)24-15(13)16(22)19-5/h6-10H,1-5H3,(H,19,22)(H2,20,21,23)
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n/an/a 4.90E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19154
PNG
((6R,9R,12R,16R)-9,12-dimethyl-6-(propan-2-yl)-16-[...)
Show SMILES CC(C)[C@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](OC(=O)CNC1=O)\C=C\CCS |r|
Show InChI InChI=1S/C20H32N4O6S/c1-11(2)17-20(29)21-10-16(26)30-14(7-5-6-8-31)9-15(25)22-12(3)18(27)23-13(4)19(28)24-17/h5,7,11-14,17,31H,6,8-10H2,1-4H3,(H,21,29)(H,22,25)(H,23,27)(H,24,28)/b7-5+/t12-,13-,14?,17-/m1/s1
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n/an/a 4.92E+3n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105599
PNG
(5-Bromomethyl-3-(3-p-tolyl-ureido)-thiophene-2-car...)
Show SMILES COC(=O)c1sc(CBr)cc1NC(=O)Nc1ccc(C)cc1
Show InChI InChI=1S/C15H15BrN2O3S/c1-9-3-5-10(6-4-9)17-15(20)18-12-7-11(8-16)22-13(12)14(19)21-2/h3-7H,8H2,1-2H3,(H2,17,18,20)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095414
PNG
(5-tert-Butyl-3-(3-p-tolyl-ureido)-thiophene-2-carb...)
Show SMILES CCOC(=O)c1sc(cc1NC(=O)Nc1ccc(C)cc1)C(C)(C)C
Show InChI InChI=1S/C19H24N2O3S/c1-6-24-17(22)16-14(11-15(25-16)19(3,4)5)21-18(23)20-13-9-7-12(2)8-10-13/h7-11H,6H2,1-5H3,(H2,20,21,23)
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n/an/a 6.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105615
PNG
(5-tert-Butyl-3-[3-(5-trifluoromethyl-[1,3,4]thiadi...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1nnc(s1)C(F)(F)F)C(C)(C)C
Show InChI InChI=1S/C14H15F3N4O3S2/c1-13(2,3)7-5-6(8(25-7)9(22)24-4)18-11(23)19-12-21-20-10(26-12)14(15,16)17/h5H,1-4H3,(H2,18,19,21,23)
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n/an/a 6.60E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105613
PNG
(5-tert-Butyl-3-[3-(1-methyl-1H-pyrazol-3-yl)-ureid...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccn(C)n1)C(C)(C)C
Show InChI InChI=1S/C15H20N4O3S/c1-15(2,3)10-8-9(12(23-10)13(20)22-5)16-14(21)17-11-6-7-19(4)18-11/h6-8H,1-5H3,(H2,16,17,18,21)
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n/an/a 6.70E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095420
PNG
(5-tert-Butyl-3-[3-(4-chloro-phenyl)-ureido]-thioph...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccc(Cl)cc1)C(C)(C)C
Show InChI InChI=1S/C17H19ClN2O3S/c1-17(2,3)13-9-12(14(24-13)15(21)23-4)20-16(22)19-11-7-5-10(18)6-8-11/h5-9H,1-4H3,(H2,19,20,22)
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n/an/a 6.80E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105598
PNG
(5-tert-Butyl-3-[3-(1-ethyl-1H-pyrrol-3-yl)-ureido]...)
Show SMILES CCn1ccc(NC(=O)Nc2cc(sc2C(=O)OC)C(C)(C)C)c1
Show InChI InChI=1S/C17H23N3O3S/c1-6-20-8-7-11(10-20)18-16(22)19-12-9-13(17(2,3)4)24-14(12)15(21)23-5/h7-10H,6H2,1-5H3,(H2,18,19,22)
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n/an/a 7.60E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50095394
PNG
(5-tert-Butyl-3-[3-(3,4-dichloro-phenyl)-ureido]-fu...)
Show SMILES COC(=O)c1oc(cc1NC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C17H18Cl2N2O4/c1-17(2,3)13-8-12(14(25-13)15(22)24-4)21-16(23)20-9-5-6-10(18)11(19)7-9/h5-8H,1-4H3,(H2,20,21,23)
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n/an/a 7.70E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105596
PNG
(5-tert-Butyl-3-[3-(1-ethyl-1H-pyrazol-3-yl)-ureido...)
Show SMILES CCn1ccc(NC(=O)Nc2cc(sc2C(=O)OC)C(C)(C)C)n1
Show InChI InChI=1S/C16H22N4O3S/c1-6-20-8-7-12(19-20)18-15(22)17-10-9-11(16(2,3)4)24-13(10)14(21)23-5/h7-9H,6H2,1-5H3,(H2,17,18,19,22)
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n/an/a 8.00E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105614
PNG
(5-tert-Butyl-3-[3-(1-isopropyl-1H-pyrrol-3-yl)-ure...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1ccn(c1)C(C)C)C(C)(C)C
Show InChI InChI=1S/C18H25N3O3S/c1-11(2)21-8-7-12(10-21)19-17(23)20-13-9-14(18(3,4)5)25-15(13)16(22)24-6/h7-11H,1-6H3,(H2,19,20,23)
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n/an/a 8.10E+3n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
Histone Deacetylase 6 (HDAC6)


(Mus musculus)
BDBM19155
PNG
((6R,9S,12R,16R)-16-[(1E)-4-(acetylsulfanyl)but-1-e...)
Show SMILES CC(C)[C@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)C[C@@H](OC(=O)CNC1=O)\C=C\CCSC(C)=O |r|
Show InChI InChI=1S/C22H34N4O7S/c1-12(2)19-22(32)23-11-18(29)33-16(8-6-7-9-34-15(5)27)10-17(28)24-13(3)20(30)25-14(4)21(31)26-19/h6,8,12-14,16,19H,7,9-11H2,1-5H3,(H,23,32)(H,24,28)(H,25,30)(H,26,31)/b8-6+/t13-,14+,16?,19-/m1/s1
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n/an/a>1.00E+4n/an/an/an/a8.037



University of Southampton



Assay Description
For the enzyme assay, the enzyme fraction was added to fluorescent substrate in the presence of test compounds, and the mixture was incubated for add...


J Med Chem 50: 5720-5726 (2007)


Article DOI: 10.1021/jm0703800
BindingDB Entry DOI: 10.7270/Q2ST7N4B
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105604
PNG
(5-tert-Butyl-3-[3-(5-tert-butyl-[1,3,4]thiadiazol-...)
Show SMILES COC(=O)c1sc(cc1NC(=O)Nc1nnc(s1)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C17H24N4O3S2/c1-16(2,3)10-8-9(11(25-10)12(22)24-7)18-14(23)19-15-21-20-13(26-15)17(4,5)6/h8H,1-7H3,(H2,18,19,21,23)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
RAF proto-oncogene serine/threonine-protein kinase


(Homo sapiens (Human))
BDBM50105602
PNG
(5-tert-Butyl-3-[3-(1-propyl-1H-pyrrol-3-yl)-ureido...)
Show SMILES CCCn1ccc(NC(=O)Nc2cc(sc2C(=O)OC)C(C)(C)C)c1
Show InChI InChI=1S/C18H25N3O3S/c1-6-8-21-9-7-12(11-21)19-17(23)20-13-10-14(18(2,3)4)25-15(13)16(22)24-5/h7,9-11H,6,8H2,1-5H3,(H2,19,20,23)
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n/an/a 1.10E+4n/an/an/an/an/an/a



Bayer Research Center

Curated by ChEMBL


Assay Description
Inhibitory concentration against raf kinase.


Bioorg Med Chem Lett 11: 2775-8 (2001)


BindingDB Entry DOI: 10.7270/Q2NS0VD5
More data for this
Ligand-Target Pair
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