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Compile Data Set for Download or QSAR

Found 224 hits with Last Name = 'marhefka' and Initial = 'c'   
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
Androgen Receptor


(Homo sapiens (Human))
BDBM18699
PNG
((2R)-3-bromo-2-hydroxy-2-methyl-N-[4-nitro-3-(trif...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18665
PNG
((2S)-3-(4-acetamidophenoxy)-2-hydroxy-2-methyl-N-[...)
Show SMILES CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O6/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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3.98 -44.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310456
PNG
(4-(1-cyclobutyl-1H-benzo[d]imidazol-2-yl)-1,2,5-ox...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCC1
Show InChI InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-6-1-2-7-10(9)18(13)8-4-3-5-8/h1-2,6-8H,3-5H2,(H2,14,17)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18675
PNG
((2S)-2-hydroxy-3-(4-isothiocyanatophenoxy)-2-methy...)
Show SMILES CC(O)(COc1ccc([N-]C#[S+])cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C18H14F3N3O5S/c1-17(26,9-29-13-5-2-11(3-6-13)22-10-30)16(25)23-12-4-7-15(24(27)28)14(8-12)18(19,20)21/h2-8,26H,9H2,1H3,(H,23,25)
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4.62 -44.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18661
PNG
((2R)-3-[(4-acetamidophenyl)sulfanyl]-2-hydroxy-2-m...)
Show SMILES CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H18F3N3O5S/c1-11(26)23-12-3-6-14(7-4-12)31-10-18(2,28)17(27)24-13-5-8-16(25(29)30)15(9-13)19(20,21)22/h3-9,28H,10H2,1-2H3,(H,23,26)(H,24,27)/t18-/m0/s1
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4.90 -44.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18667
PNG
((2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromet...)
Show SMILES CCC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C20H19F3N2O6/c1-3-17(26)12-4-7-14(8-5-12)31-11-19(2,28)18(27)24-13-6-9-16(25(29)30)15(10-13)20(21,22)23/h4-10,28H,3,11H2,1-2H3,(H,24,27)/t19-/m0/s1
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6.07 -43.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18663
PNG
((2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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6.11 -43.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097177
PNG
(CHEMBL3581126)
Show SMILES Clc1c2OCOc2ccc1CC(=O)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C17H12ClN3O3S/c18-15-11(1-2-13-16(15)24-9-23-13)7-14(22)21-17-20-12(8-25-17)10-3-5-19-6-4-10/h1-6,8H,7,9H2,(H,20,21,22)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18676
PNG
((2S)-3-[(4-fluorophenyl)amino]-2-hydroxy-2-methyl-...)
Show SMILES C[C@](O)(CNc1ccc(F)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H15F4N3O4/c1-16(26,9-22-11-4-2-10(18)3-5-11)15(25)23-12-6-7-14(24(27)28)13(8-12)17(19,20)21/h2-8,22,26H,9H2,1H3,(H,23,25)/t16-/m0/s1
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7.96 -43.0n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18668
PNG
((2S)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES C[C@](O)(COc1ccc(Cl)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14ClF3N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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9.56 -42.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097155
PNG
(CHEMBL3581132)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C18H16N2O2S/c1-22-16-4-2-3-13(9-16)10-17(21)20-18-11-15(12-23-18)14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,20,21)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097166
PNG
(CHEMBL3580669)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(F)c2)c1
Show InChI InChI=1S/C18H16FN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18669
PNG
((2S)-3-(4-bromophenoxy)-2-hydroxy-2-methyl-N-[4-ni...)
Show SMILES C[C@](O)(COc1ccc(Br)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14BrF3N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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11.6 -42.1n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310458
PNG
(4-(1-cyclohexyl-1H-benzo[d]imidazol-2-yl)-1,2,5-ox...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCCCC1
Show InChI InChI=1S/C15H17N5O/c16-14-13(18-21-19-14)15-17-11-8-4-5-9-12(11)20(15)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H2,16,19)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310459
PNG
(4-(1-(cyclopropylmethyl)-1H-benzo[d]imidazol-2-yl)...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC1CC1
Show InChI InChI=1S/C13H13N5O/c14-12-11(16-19-17-12)13-15-9-3-1-2-4-10(9)18(13)7-8-5-6-8/h1-4,8H,5-7H2,(H2,14,17)
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12n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310457
PNG
(4-(1-cyclopentyl-1H-benzo[d]imidazol-2-yl)-1,2,5-o...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CCCC1
Show InChI InChI=1S/C14H15N5O/c15-13-12(17-20-18-13)14-16-10-7-3-4-8-11(10)19(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2,(H2,15,18)
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13n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18672
PNG
((2S)-2-hydroxy-3-(4-methoxyphenoxy)-2-methyl-N-[4-...)
Show SMILES COc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C18H17F3N2O6/c1-17(25,10-29-13-6-4-12(28-2)5-7-13)16(24)22-11-3-8-15(23(26)27)14(9-11)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
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13.7 -41.7n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310475
PNG
((2-(4-amino-1,2,5-oxadiazol-3-yl)-1-cyclobutyl-1H-...)
Show SMILES Nc1nonc1-c1nc2cc(CO)ccc2n1C1CCC1
Show InChI InChI=1S/C14H15N5O2/c15-13-12(17-21-18-13)14-16-10-6-8(7-20)4-5-11(10)19(14)9-2-1-3-9/h4-6,9,20H,1-3,7H2,(H2,15,18)
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16n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50099679
PNG
(3-Bromo-2-hydroxy-2-methyl-N-(4-nitro-3-trifluorom...)
Show SMILES C[C@@](O)(CBr)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C11H10BrF3N2O4/c1-10(19,5-12)9(18)16-6-2-3-8(17(20)21)7(4-6)11(13,14)15/h2-4,19H,5H2,1H3,(H,16,18)/t10-/m1/s1
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16.5n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18674
PNG
((2S)-2-hydroxy-3-[4-(1H-indol-5-yl)phenoxy]-2-meth...)
Show SMILES C[C@](O)(COc1ccc(cc1)-c1ccc2[nH]ccc2c1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C25H20F3N3O5/c1-24(33,23(32)30-18-5-9-22(31(34)35)20(13-18)25(26,27)28)14-36-19-6-2-15(3-7-19)16-4-8-21-17(12-16)10-11-29-21/h2-13,29,33H,14H2,1H3,(H,30,32)/t24-/m0/s1
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17.0 -41.2n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097174
PNG
(CHEMBL3581129)
Show SMILES COc1cccc(c1)C1CCCN(c2nc(cs2)-c2ccncc2)C1=O
Show InChI InChI=1/C20H19N3O2S/c1-25-16-5-2-4-15(12-16)17-6-3-11-23(19(17)24)20-22-18(13-26-20)14-7-9-21-10-8-14/h2,4-5,7-10,12-13,17H,3,6,11H2,1H3
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097165
PNG
(CHEMBL3581146)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(F)c2)c1
Show InChI InChI=1S/C18H15FN2O2S/c1-23-15-4-2-3-12(7-15)8-17(22)21-18-10-14(11-24-18)13-5-6-20-16(19)9-13/h2-7,9-11H,8H2,1H3,(H,21,22)
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18n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310474
PNG
(4-(1-cyclobutyl-5-methyl-1H-benzo[d]imidazol-2-yl)...)
Show SMILES Cc1ccc2n(C3CCC3)c(nc2c1)-c1nonc1N
Show InChI InChI=1S/C14H15N5O/c1-8-5-6-11-10(7-8)16-14(12-13(15)18-20-17-12)19(11)9-3-2-4-9/h5-7,9H,2-4H2,1H3,(H2,15,18)
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19n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097152
PNG
(CHEMBL3581149)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(N)c2)c1
Show InChI InChI=1S/C18H17N3O2S/c1-23-15-4-2-3-12(7-15)8-17(22)21-18-10-14(11-24-18)13-5-6-20-16(19)9-13/h2-7,9-11H,8H2,1H3,(H2,19,20)(H,21,22)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310461
PNG
(4-(1-isobutyl-1H-benzo[d]imidazol-2-yl)-1,2,5-oxad...)
Show SMILES CC(C)Cn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C13H15N5O/c1-8(2)7-18-10-6-4-3-5-9(10)15-13(18)11-12(14)17-19-16-11/h3-6,8H,7H2,1-2H3,(H2,14,17)
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097175
PNG
(CHEMBL3581128)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C17H16N4O3S2/c1-26(23,24)21-14-4-2-3-12(9-14)10-16(22)20-17-19-15(11-25-17)13-5-7-18-8-6-13/h2-9,11,21H,10H2,1H3,(H,19,20,22)
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26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310463
PNG
(2-(2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzo[d]imi...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1-c1ccccc1C#N |(29.45,-32.67,;29.92,-34.14,;31.39,-34.61,;31.39,-36.15,;29.92,-36.63,;29.02,-35.38,;27.48,-35.38,;26.57,-34.13,;25.09,-34.61,;23.75,-33.84,;22.42,-34.61,;22.42,-36.16,;23.76,-36.93,;25.09,-36.16,;26.57,-36.64,;27.04,-38.1,;28.54,-38.41,;29.03,-39.87,;27.99,-41.03,;26.48,-40.71,;26.01,-39.24,;24.51,-38.92,;23,-38.6,)|
Show InChI InChI=1S/C16H10N6O/c17-9-10-5-1-3-7-12(10)22-13-8-4-2-6-11(13)19-16(22)14-15(18)21-23-20-14/h1-8H,(H2,18,21)
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26n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097351
PNG
(CHEMBL3581123)
Show SMILES Oc1cccc(CC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C16H13N3O2S/c20-13-3-1-2-11(8-13)9-15(21)19-16-18-14(10-22-16)12-4-6-17-7-5-12/h1-8,10,20H,9H2,(H,18,19,21)
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28n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18670
PNG
((2S)-2-hydroxy-3-(4-iodophenoxy)-2-methyl-N-[4-nit...)
Show SMILES C[C@](O)(COc1ccc(I)cc1)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O |r|
Show InChI InChI=1S/C17H14F3IN2O5/c1-16(25,9-28-12-5-2-10(21)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(18,19)20/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
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30.0 -39.9n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097153
PNG
(CHEMBL3581150)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(N)c2)c1
Show InChI InChI=1S/C18H18N4O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H2,19,20)(H,21,23)
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310466
PNG
(4-(1-(2-methoxyphenyl)-1H-benzo[d]imidazol-2-yl)-1...)
Show SMILES COc1ccccc1-n1c(nc2ccccc12)-c1nonc1N |(24.61,-6.88,;25.42,-5.57,;26.96,-5.62,;27.69,-6.97,;29.23,-7.01,;30.03,-5.69,;29.3,-4.35,;27.77,-4.31,;27.04,-2.96,;27.95,-1.7,;27.03,-.45,;25.56,-.93,;24.22,-.16,;22.9,-.93,;22.89,-2.48,;24.23,-3.25,;25.56,-2.48,;29.48,-1.7,;30.39,-2.95,;31.85,-2.47,;31.85,-.93,;30.39,-.46,;29.91,1.01,)|
Show InChI InChI=1S/C16H13N5O2/c1-22-13-9-5-4-8-12(13)21-11-7-3-2-6-10(11)18-16(21)14-15(17)20-23-19-14/h2-9H,1H3,(H2,17,20)
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31n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50310470
PNG
(4-(5-amino-1-cyclobutyl-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES Nc1nonc1-c1nc2cc(N)ccc2n1C1CCC1
Show InChI InChI=1S/C13H14N6O/c14-7-4-5-10-9(6-7)16-13(11-12(15)18-20-17-11)19(10)8-2-1-3-8/h4-6,8H,1-3,14H2,(H2,15,18)
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34n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of PKAalpha assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18671
PNG
((2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-[4-n...)
Show SMILES Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C18H17F3N2O5/c1-11-3-6-13(7-4-11)28-10-17(2,25)16(24)22-12-5-8-15(23(26)27)14(9-12)18(19,20)21/h3-9,25H,10H2,1-2H3,(H,22,24)/t17-/m0/s1
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34.8 -39.6n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Androgen receptor


(Rattus norvegicus (Rat))
BDBM18666
PNG
((2S)-3-(4-acetylphenoxy)-2-hydroxy-2-methyl-N-[4-n...)
Show SMILES CC(=O)c1ccc(OC[C@](C)(O)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C19H17F3N2O6/c1-11(25)12-3-6-14(7-4-12)30-10-18(2,27)17(26)23-13-5-8-16(24(28)29)15(9-13)19(20,21)22/h3-9,27H,10H2,1-2H3,(H,23,26)/t18-/m0/s1
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36.6 -39.5n/an/an/an/an/a7.44



University of Tennessee at Memphis



Assay Description
The Ki values were determined by the application of the Cheng-Prusoff equation: Ki = (IC50 x Kd)/(Kd+[L]) where [L] is the concentration of [3H]MIB (...


J Med Chem 47: 993-8 (2004)


Article DOI: 10.1021/jm030336u
BindingDB Entry DOI: 10.7270/Q2JH3JFB
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310471
PNG
(4-(1-cyclobutyl-5-methoxy-1H-benzo[d]imidazol-2-yl...)
Show SMILES COc1ccc2n(C3CCC3)c(nc2c1)-c1nonc1N
Show InChI InChI=1S/C14H15N5O2/c1-20-9-5-6-11-10(7-9)16-14(12-13(15)18-21-17-12)19(11)8-3-2-4-8/h5-8H,2-4H2,1H3,(H2,15,18)
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39n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310454
PNG
(4-(1-isopropyl-1H-benzo[d]imidazol-2-yl)-1,2,5-oxa...)
Show SMILES CC(C)n1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C12H13N5O/c1-7(2)17-9-6-4-3-5-8(9)14-12(17)10-11(13)16-18-15-10/h3-7H,1-2H3,(H2,13,16)
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40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097167
PNG
(CHEMBL3581147)
Show SMILES COc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(Cl)c2)c1
Show InChI InChI=1S/C18H15ClN2O2S/c1-23-15-4-2-3-12(7-15)8-17(22)21-18-10-14(11-24-18)13-5-6-20-16(19)9-13/h2-7,9-11H,8H2,1H3,(H,21,22)
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44n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097151
PNG
(CHEMBL3581148)
Show SMILES CS(=O)(=O)Nc1cccc(CC(=O)Nc2cc(cs2)-c2ccnc(Cl)c2)c1
Show InChI InChI=1S/C18H16ClN3O3S2/c1-27(24,25)22-15-4-2-3-12(7-15)8-17(23)21-18-10-14(11-26-18)13-5-6-20-16(19)9-13/h2-7,9-11,22H,8H2,1H3,(H,21,23)
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45n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50168588
PNG
(4-(1-Ethyl-1H-benzoimidazol-2-yl)-furazan-3-ylamin...)
Show SMILES CCn1c(nc2ccccc12)-c1nonc1N
Show InChI InChI=1S/C11H11N5O/c1-2-16-8-6-4-3-5-7(8)13-11(16)9-10(12)15-17-14-9/h3-6H,2H2,1H3,(H2,12,15)
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50n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097171
PNG
(CHEMBL3581133)
Show SMILES COc1cccc(CC(=O)Nc2csc(c2)-c2ccncc2)c1
Show InChI InChI=1S/C18H16N2O2S/c1-22-16-4-2-3-13(9-16)10-18(21)20-15-11-17(23-12-15)14-5-7-19-8-6-14/h2-9,11-12H,10H2,1H3,(H,20,21)
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61n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310460
PNG
(4-(1-(cyclobutylmethyl)-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1CC1CCC1
Show InChI InChI=1S/C14H15N5O/c15-13-12(17-20-18-13)14-16-10-6-1-2-7-11(10)19(14)8-9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H2,15,18)
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69n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097340
PNG
(CHEMBL3581124)
Show SMILES Oc1ccc(CC(=O)Nc2nc(cs2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H13N3O2S/c20-13-3-1-11(2-4-13)9-15(21)19-16-18-14(10-22-16)12-5-7-17-8-6-12/h1-8,10,20H,9H2,(H,18,19,21)
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70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Androgen Receptor


(Homo sapiens (Human))
BDBM50099680
PNG
((R)-N-(4-Amino-3-trifluoromethyl-phenyl)-3-bromo-2...)
Show SMILES C[C@](O)(CBr)C(=O)Nc1ccc(N)c(c1)C(F)(F)F
Show InChI InChI=1S/C11H12BrF3N2O2/c1-10(19,5-12)9(18)17-6-2-3-8(16)7(4-6)11(13,14)15/h2-4,19H,5,16H2,1H3,(H,17,18)/t10-/m0/s1
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80.9n/an/an/an/an/an/an/an/a



The University of Tennessee-Health Science Center

Curated by ChEMBL


Assay Description
Binding affinity against human androgen receptor (hAR) in competitive binding assay


J Med Chem 44: 1729-40 (2001)


BindingDB Entry DOI: 10.7270/Q25M650Q
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097355
PNG
(CHEMBL3581119)
Show SMILES Fc1ccc(CC(=O)Nc2nc(cs2)-c2ccncc2)cc1
Show InChI InChI=1S/C16H12FN3OS/c17-13-3-1-11(2-4-13)9-15(21)20-16-19-14(10-22-16)12-5-7-18-8-6-12/h1-8,10H,9H2,(H,19,20,21)
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81n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50310470
PNG
(4-(5-amino-1-cyclobutyl-1H-benzo[d]imidazol-2-yl)-...)
Show SMILES Nc1nonc1-c1nc2cc(N)ccc2n1C1CCC1
Show InChI InChI=1S/C13H14N6O/c14-7-4-5-10-9(6-7)16-13(11-12(15)18-20-17-11)19(10)8-2-1-3-8/h4-6,8H,1-3,14H2,(H2,15,18)
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85n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097169
PNG
(CHEMBL3581135)
Show SMILES COc1cccc(CC(=O)Nc2nc(ns2)-c2ccncc2)c1
Show InChI InChI=1S/C16H14N4O2S/c1-22-13-4-2-3-11(9-13)10-14(21)18-16-19-15(20-23-16)12-5-7-17-8-6-12/h2-9H,10H2,1H3,(H,18,19,20,21)
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89n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310476
PNG
(4-(1-isobutyl-4-phenyl-1H-imidazol-2-yl)-1,2,5-oxa...)
Show SMILES CC(C)Cn1cc(nc1-c1nonc1N)-c1ccccc1
Show InChI InChI=1S/C15H17N5O/c1-10(2)8-20-9-12(11-6-4-3-5-7-11)17-15(20)13-14(16)19-21-18-13/h3-7,9-10H,8H2,1-2H3,(H2,16,19)
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89n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Ribosomal protein S6 kinase (P70S6K)


(Homo sapiens (Human))
BDBM50310455
PNG
(4-(1-cyclopropyl-1H-benzo[d]imidazol-2-yl)-1,2,5-o...)
Show SMILES Nc1nonc1-c1nc2ccccc2n1C1CC1
Show InChI InChI=1S/C12H11N5O/c13-11-10(15-18-16-11)12-14-8-3-1-2-4-9(8)17(12)7-5-6-7/h1-4,7H,5-6H2,(H2,13,16)
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95n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of p70S6K assessed as decrease in NADH absorbance at 340 nm in the presence of


Bioorg Med Chem Lett 19: 5191-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.07.022
BindingDB Entry DOI: 10.7270/Q2KP8287
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097178
PNG
(CHEMBL3581125)
Show SMILES O=C(Cc1ccc2OCOc2c1)Nc1nc(cs1)-c1ccncc1
Show InChI InChI=1S/C17H13N3O3S/c21-16(8-11-1-2-14-15(7-11)23-10-22-14)20-17-19-13(9-24-17)12-3-5-18-6-4-12/h1-7,9H,8,10H2,(H,19,20,21)
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
Rho-associated protein kinase 1


(Homo sapiens (Human))
BDBM50097154
PNG
(CHEMBL3581121)
Show SMILES COc1cccc(CC(=O)Nc2nc(cs2)-c2ccncc2)c1
Show InChI InChI=1S/C17H15N3O2S/c1-22-14-4-2-3-12(9-14)10-16(21)20-17-19-15(11-23-17)13-5-7-18-8-6-13/h2-9,11H,10H2,1H3,(H,19,20,21)
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of ROCK1 (6 to 553 amino acids) (unknown origin) using Lys-Lys-Arg-Asn-Arg-Thr-Leu-Ser-Val as substrate preincubated for 15 mins followed ...


J Med Chem 58: 5028-37 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00424
BindingDB Entry DOI: 10.7270/Q2930VXW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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