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Compile Data Set for Download or QSAR

Found 472 hits with Last Name = 'birnberg' and Initial = 'g'   
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
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6469
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)C#N)c(C)cc1Cl
Show InChI InChI=1S/C29H29ClN4O4/c1-18-10-23(30)26(35-2)15-24(18)33-29-21(16-31)17-32-25-12-20-14-28(27(36-3)13-19(20)11-22(25)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
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n/an/a 0.150n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6472
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C29H29Cl2N5O3/c1-35-4-6-36(7-5-35)8-9-39-28-13-19-11-24-21(10-18(19)12-27(28)38-3)29(20(16-32)17-33-24)34-25-15-26(37-2)23(31)14-22(25)30/h10-15,17H,4-9H2,1-3H3,(H,33,34)
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n/an/a 0.290n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6470
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)C#N)c(C)cc1Cl
Show InChI InChI=1S/C30H32ClN5O3/c1-19-11-24(31)27(37-3)16-25(19)34-30-22(17-32)18-33-26-13-21-15-29(28(38-4)14-20(21)12-23(26)30)39-10-9-36-7-5-35(2)6-8-36/h11-16,18H,5-10H2,1-4H3,(H,33,34)
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n/an/a 0.310n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6474
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)C#N)c(Cl)cc1C
Show InChI InChI=1S/C29H29ClN4O4/c1-18-10-23(30)25(15-26(18)35-2)33-29-21(16-31)17-32-24-12-20-14-28(27(36-3)13-19(20)11-22(24)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
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n/an/a 0.330n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314350
PNG
(2-((4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1-meth...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CC2CCC(C1)O2
Show InChI InChI=1S/C23H21N3O4/c1-25-10-13(9-19-22(28)21-17(27)3-2-4-18(21)30-19)20-16(7-8-24-23(20)25)26-11-14-5-6-15(12-26)29-14/h2-4,7-10,14-15,27H,5-6,11-12H2,1H3/b19-9-
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n/an/a 0.380n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314367
PNG
(4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C30H28N4O5/c1-32-18-21(17-25-28(37)27-23(36)3-2-4-24(27)39-25)26-22(9-10-31-29(26)32)19-5-7-20(8-6-19)30(38)34-13-11-33(12-14-34)15-16-35/h2-10,17-18,35-36H,11-16H2,1H3/b25-17-
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n/an/a 0.390n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314357
PNG
(4,6-dihydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3...)
Show SMILES Cn1cc(\C=C2/Oc3cc(O)cc(O)c3C2=O)c2c(ccnc12)-c1ccccc1
Show InChI InChI=1S/C23H16N2O4/c1-25-12-14(9-19-22(28)21-17(27)10-15(26)11-18(21)29-19)20-16(7-8-24-23(20)25)13-5-3-2-4-6-13/h2-12,26-27H,1H3/b19-9-
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n/an/a 0.460n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6471
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-12-27(26(36-2)11-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33)
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n/an/a 0.460n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6476
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)C#N)c(Cl)cc1F
Show InChI InChI=1S/C28H26ClFN4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-12-27(26(36-2)11-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33)
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n/an/a 0.480n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314361
PNG
((Z)-4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carb...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C28H23N3O5/c1-30-16-19(15-23-26(33)25-21(32)3-2-4-22(25)36-23)24-20(9-10-29-27(24)30)17-5-7-18(8-6-17)28(34)31-11-13-35-14-12-31/h2-10,15-16,32H,11-14H2,1H3/b23-15-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6475
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)C#N)c(Cl)cc1C
Show InChI InChI=1S/C30H31ClN4O4/c1-18-10-24(31)26(15-27(18)37-2)34-30-21(16-32)17-33-25-12-20-14-29(28(38-3)13-19(20)11-23(25)30)39-9-8-35-6-4-22(36)5-7-35/h10-15,17,22,36H,4-9H2,1-3H3,(H,33,34)
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n/an/a 0.550n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314359
PNG
(4-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)met...)
Show SMILES CN(C)C(=O)c1ccc(cc1)-c1ccnc2n(C)cc(\C=C3/Oc4cccc(O)c4C3=O)c12
Show InChI InChI=1S/C26H21N3O4/c1-28(2)26(32)16-9-7-15(8-10-16)18-11-12-27-25-22(18)17(14-29(25)3)13-21-24(31)23-19(30)5-4-6-20(23)33-21/h4-14,30H,1-3H3/b21-13-
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n/an/a 0.550n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314363
PNG
((Z)-2-((4-(4-(8-oxa-3-azabicyclo[3.2.1]octane-3-ca...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)N1CC2CCC(C1)O2
Show InChI InChI=1S/C30H25N3O5/c1-32-14-19(13-25-28(35)27-23(34)3-2-4-24(27)38-25)26-22(11-12-31-29(26)32)17-5-7-18(8-6-17)30(36)33-15-20-9-10-21(16-33)37-20/h2-8,11-14,20-21,34H,9-10,15-16H2,1H3/b25-13-
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n/an/a 0.560n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314360
PNG
(1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)met...)
Show SMILES CN(C)C(=O)C1CCN(CC1)c1ccnc2n(C)cc(\C=C3/Oc4cccc(O)c4C3=O)c12
Show InChI InChI=1S/C25H26N4O4/c1-27(2)25(32)15-8-11-29(12-9-15)17-7-10-26-24-21(17)16(14-28(24)3)13-20-23(31)22-18(30)5-4-6-19(22)33-20/h4-7,10,13-15,30H,8-9,11-12H2,1-3H3/b20-13-
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n/an/a 0.670n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314346
PNG
(1-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)met...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CCC(CC1)C(N)=O
Show InChI InChI=1S/C23H22N4O4/c1-26-12-14(11-18-21(29)20-16(28)3-2-4-17(20)31-18)19-15(5-8-25-23(19)26)27-9-6-13(7-10-27)22(24)30/h2-5,8,11-13,28H,6-7,9-10H2,1H3,(H2,24,30)/b18-11-
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n/an/a 0.720n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6473
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-12-28(27(38-2)11-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34)
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n/an/a 0.720n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314353
PNG
((2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperaz...)
Show SMILES CN1CCN(CC1)c1ccnc2n(C)cc(\C=C3/Oc4cc(O)cc(O)c4C3=O)c12
Show InChI InChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
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n/an/a 0.940n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314365
PNG
(4-hydroxy-2-((1-methyl-4-(4-(4-methylpiperazine-1-...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(cc1)-c1ccnc2n(C)cc(\C=C3/Oc4cccc(O)c4C3=O)c12
Show InChI InChI=1S/C29H26N4O4/c1-31-12-14-33(15-13-31)29(36)19-8-6-18(7-9-19)21-10-11-30-28-25(21)20(17-32(28)2)16-24-27(35)26-22(34)4-3-5-23(26)37-24/h3-11,16-17,34H,12-15H2,1-2H3/b24-16-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6463
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C29H29Cl2N5O3/c1-35-4-6-36(7-5-35)8-9-39-28-13-18-10-21-24(11-19(18)12-27(28)38-3)33-17-20(16-32)29(21)34-25-15-26(37-2)23(31)14-22(25)30/h10-15,17H,4-9H2,1-3H3,(H,33,34)
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n/an/a 1.10n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6467
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCOCC1
Show InChI InChI=1S/C30H32N4O6/c1-35-25-13-20-12-24-23(11-19(20)14-26(25)40-10-7-34-5-8-39-9-6-34)29(21(17-31)18-32-24)33-22-15-27(36-2)30(38-4)28(16-22)37-3/h11-16,18H,5-10H2,1-4H3,(H,32,33)
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n/an/a 1.20n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM4552
PNG
(4-[(2,4-Dichloro-5-methoxyphenyl)amino]-6-methoxy-...)
Show SMILES COc1cc(Nc2c(cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C26H29Cl2N5O3/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27/h11-14,16H,4-10H2,1-3H3,(H,30,31)
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n/an/a 1.20n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6477
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OC)cc4cc23)C#N)c(C)cc1Cl
Show InChI InChI=1S/C24H20ClN3O3/c1-13-5-18(25)21(29-2)10-19(13)28-24-16(11-26)12-27-20-7-15-9-23(31-4)22(30-3)8-14(15)6-17(20)24/h5-10,12H,1-4H3,(H,27,28)
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n/an/a 1.40n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314362
PNG
(4-hydroxy-2-((1-methyl-4-(4-(morpholine-4-carbonyl...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CCC(CC1)C(=O)N1CCOCC1
Show InChI InChI=1S/C27H28N4O5/c1-29-16-18(15-22-25(33)24-20(32)3-2-4-21(24)36-22)23-19(5-8-28-26(23)29)30-9-6-17(7-10-30)27(34)31-11-13-35-14-12-31/h2-5,8,15-17,32H,6-7,9-14H2,1H3/b22-15-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6461
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)C#N)c(C)cc1Cl
Show InChI InChI=1S/C30H32ClN5O3/c1-19-11-24(31)27(37-3)16-25(19)34-30-22(17-32)18-33-26-13-21-14-28(38-4)29(15-20(21)12-23(26)30)39-10-9-36-7-5-35(2)6-8-36/h11-16,18H,5-10H2,1-4H3,(H,33,34)
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Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6462
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C28H26Cl2N4O4/c1-35-25-14-24(21(29)13-22(25)30)33-28-19(15-31)16-32-23-10-18-11-26(36-2)27(12-17(18)9-20(23)28)38-8-5-34-3-6-37-7-4-34/h9-14,16H,3-8H2,1-2H3,(H,32,33)
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n/an/a 1.80n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314368
PNG
(4-hydroxy-2-((4-(4-(4-(2-hydroxyethyl)piperazine-1...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CCC(CC1)C(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C29H33N5O5/c1-31-18-20(17-24-27(37)26-22(36)3-2-4-23(26)39-24)25-21(5-8-30-28(25)31)33-9-6-19(7-10-33)29(38)34-13-11-32(12-14-34)15-16-35/h2-5,8,17-19,35-36H,6-7,9-16H2,1H3/b24-17-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314364
PNG
(2-((4-(4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbon...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CCC(CC1)C(=O)N1CC2CCC(C1)O2
Show InChI InChI=1S/C29H30N4O5/c1-31-14-18(13-24-27(35)26-22(34)3-2-4-23(26)38-24)25-21(7-10-30-28(25)31)32-11-8-17(9-12-32)29(36)33-15-19-5-6-20(16-33)37-19/h2-4,7,10,13-14,17,19-20,34H,5-6,8-9,11-12,15-16H2,1H3/b24-13-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267898
PNG
((4Z)-4-{[(3-Hydroxy-4-methoxybenzyl)amino]methylen...)
Show SMILES COc1ccc(CNC=C2C(=O)NC(=O)c3ccc(cc23)-c2ccsc2)cc1O
Show InChI InChI=1S/C22H18N2O4S/c1-28-20-5-2-13(8-19(20)25)10-23-11-18-17-9-14(15-6-7-29-12-15)3-4-16(17)21(26)24-22(18)27/h2-9,11-12,23,25H,10H2,1H3,(H,24,26,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267899
PNG
((4Z)-6-(3-Furyl)-4-{[(3-hydroxy-4-methoxybenzyl)am...)
Show SMILES COc1ccc(CNC=C2C(=O)NC(=O)c3ccc(cc23)-c2ccoc2)cc1O
Show InChI InChI=1S/C22H18N2O5/c1-28-20-5-2-13(8-19(20)25)10-23-11-18-17-9-14(15-6-7-29-12-15)3-4-16(17)21(26)24-22(18)27/h2-9,11-12,23,25H,10H2,1H3,(H,24,26,27)
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314351
PNG
(2-((4-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1-meth...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1C2CCC1COC2
Show InChI InChI=1S/C23H21N3O4/c1-25-10-13(9-19-22(28)21-17(27)3-2-4-18(21)30-19)20-16(7-8-24-23(20)25)26-14-5-6-15(26)12-29-11-14/h2-4,7-10,14-15,27H,5-6,11-12H2,1H3/b19-9-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6464
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCC(O)CC5)cc4cc23)C#N)c(Cl)cc1Cl
Show InChI InChI=1S/C29H28Cl2N4O4/c1-37-26-14-25(22(30)13-23(26)31)34-29-19(15-32)16-33-24-10-18-11-27(38-2)28(12-17(18)9-21(24)29)39-8-7-35-5-3-20(36)4-6-35/h9-14,16,20,36H,3-8H2,1-2H3,(H,33,34)
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Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6460
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)C#N)c(C)cc1Cl
Show InChI InChI=1S/C29H29ClN4O4/c1-18-10-23(30)26(35-2)15-24(18)33-29-21(16-31)17-32-25-12-20-13-27(36-3)28(14-19(20)11-22(25)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
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n/an/a 2.10n/an/an/an/a7.530



Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314349
PNG
(4-hydroxy-2-((1-methyl-4-morpholino-1H-pyrrolo[2,3...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)N1CCOCC1
Show InChI InChI=1S/C21H19N3O4/c1-23-12-13(11-17-20(26)19-15(25)3-2-4-16(19)28-17)18-14(5-6-22-21(18)23)24-7-9-27-10-8-24/h2-6,11-12,25H,7-10H2,1H3/b17-11-
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Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6465
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc(Nc2c(cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)C#N)c(Cl)cc1C
Show InChI InChI=1S/C29H29ClN4O4/c1-18-10-23(30)25(15-26(18)35-2)33-29-21(16-31)17-32-24-12-20-13-27(36-3)28(14-19(20)11-22(24)29)38-9-6-34-4-7-37-8-5-34/h10-15,17H,4-9H2,1-3H3,(H,32,33)
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Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM6466
PNG
(4-Anilino-7,8-dialkoxybenzo[g]quinoline-3-carbonit...)
Show SMILES COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCN(C)CC1
Show InChI InChI=1S/C31H35N5O5/c1-35-6-8-36(9-7-35)10-11-41-27-15-20-12-24-25(13-21(20)14-26(27)37-2)33-19-22(18-32)30(24)34-23-16-28(38-3)31(40-5)29(17-23)39-4/h12-17,19H,6-11H2,1-5H3,(H,33,34)
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Wyeth Research



Assay Description
Src kinase activity was measured in an ELISA format. IC50 is the inhibitor concentration which inhibits 50% of kinase activity that catalyzes the tra...


J Med Chem 48: 5909-20 (2005)


Article DOI: 10.1021/jm050512u
BindingDB Entry DOI: 10.7270/Q2833Q6N
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314352
PNG
(4-hydroxy-2-((1-methyl-4-(4-methylpiperazin-1-yl)-...)
Show SMILES CN1CCN(CC1)c1ccnc2n(C)cc(\C=C3/Oc4cccc(O)c4C3=O)c12
Show InChI InChI=1S/C22H22N4O3/c1-24-8-10-26(11-9-24)15-6-7-23-22-19(15)14(13-25(22)2)12-18-21(28)20-16(27)4-3-5-17(20)29-18/h3-7,12-13,27H,8-11H2,1-2H3/b18-12-
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n/an/a 2.80n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314366
PNG
(4-hydroxy-2-((1-methyl-4-(4-(4-methylpiperazine-1-...)
Show SMILES CN1CCN(CC1)C(=O)C1CCN(CC1)c1ccnc2n(C)cc(\C=C3/Oc4cccc(O)c4C3=O)c12
Show InChI InChI=1S/C28H31N5O4/c1-30-12-14-33(15-13-30)28(36)18-7-10-32(11-8-18)20-6-9-29-27-24(20)19(17-31(27)2)16-23-26(35)25-21(34)4-3-5-22(25)37-23/h3-6,9,16-18,34H,7-8,10-15H2,1-2H3/b23-16-
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n/an/a 3.10n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314332
PNG
(4-hydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3-b]p...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccccc1
Show InChI InChI=1S/C23H16N2O3/c1-25-13-15(12-19-22(27)21-17(26)8-5-9-18(21)28-19)20-16(10-11-24-23(20)25)14-6-3-2-4-7-14/h2-13,26H,1H3/b19-12-
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n/an/a 3.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2259-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.012
BindingDB Entry DOI: 10.7270/Q2TB1717
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314332
PNG
(4-hydroxy-2-((1-methyl-4-phenyl-1H-pyrrolo[2,3-b]p...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccccc1
Show InChI InChI=1S/C23H16N2O3/c1-25-13-15(12-19-22(27)21-17(26)8-5-9-18(21)28-19)20-16(10-11-24-23(20)25)14-6-3-2-4-7-14/h2-13,26H,1H3/b19-12-
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n/an/a 3.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267867
PNG
((4Z)-4-{[(3-hydroxy-4-methoxybenzyl)amino]methylen...)
Show SMILES COc1ccc(CNC=C2C(=O)NC(=O)c3ccc(cc23)-n2cccc2)cc1O
Show InChI InChI=1S/C22H19N3O4/c1-29-20-7-4-14(10-19(20)26)12-23-13-18-17-11-15(25-8-2-3-9-25)5-6-16(17)21(27)24-22(18)28/h2-11,13,23,26H,12H2,1H3,(H,24,27,28)
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n/an/a 4n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314369
PNG
(2-((1-ethyl-4-(4-(4-(2-hydroxyethyl)piperazine-1-c...)
Show SMILES CCn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)N1CCN(CCO)CC1
Show InChI InChI=1S/C31H30N4O5/c1-2-34-19-22(18-26-29(38)28-24(37)4-3-5-25(28)40-26)27-23(10-11-32-30(27)34)20-6-8-21(9-7-20)31(39)35-14-12-33(13-15-35)16-17-36/h3-11,18-19,36-37H,2,12-17H2,1H3/b26-18-
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n/an/a 4.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267540
PNG
(6-Cyclopentyl-4-{[(5-furan-3-yl-4-hydroxy-pyridin-...)
Show SMILES Oc1cc(CNC=C2C(=O)NC(=O)c3ccc(cc23)C2CCCC2)ncc1-c1ccoc1
Show InChI InChI=1S/C25H23N3O4/c29-23-10-18(27-13-21(23)17-7-8-32-14-17)11-26-12-22-20-9-16(15-3-1-2-4-15)5-6-19(20)24(30)28-25(22)31/h5-10,12-15,26H,1-4,11H2,(H,27,29)(H,28,30,31)
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n/an/a<5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267482
PNG
(6-Cyclopentyl-4-{[(4-hydroxy-5-propoxy-pyridin-2-y...)
Show SMILES CCCOc1cnc(CNC=C2C(=O)NC(=O)c3ccc(cc23)C2CCCC2)cc1O
Show InChI InChI=1S/C24H27N3O4/c1-2-9-31-22-14-26-17(11-21(22)28)12-25-13-20-19-10-16(15-5-3-4-6-15)7-8-18(19)23(29)27-24(20)30/h7-8,10-11,13-15,25H,2-6,9,12H2,1H3,(H,26,28)(H,27,29,30)
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n/an/a<5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314317
PNG
((Z)-1-(2-((4-(4-(3-oxa-8-azabicyclo[3.2.1]octane-8...)
Show SMILES Cn1cc(\C=C2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(ccnc12)N1CCC(CC1)C(=O)N1C2CCC1COC2
Show InChI InChI=1S/C35H35N7O5/c1-40-18-22(15-30-32(43)27-16-23(4-7-29(27)47-30)38-35(45)39-24-3-2-11-36-17-24)31-28(8-12-37-33(31)40)41-13-9-21(10-14-41)34(44)42-25-5-6-26(42)20-46-19-25/h2-4,7-8,11-12,15-18,21,25-26H,5-6,9-10,13-14,19-20H2,1H3,(H2,38,39,45)/b30-15-
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n/an/a 5.40n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2259-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.012
BindingDB Entry DOI: 10.7270/Q2TB1717
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314327
PNG
((Z)-1-(2-((4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)...)
Show SMILES CN(C)CCNC(=O)Nc1ccc2O\C(=C/c3cn(C)c4nccc(N5CC6CCC(C5)O6)c34)C(=O)c2c1
Show InChI InChI=1S/C28H32N6O4/c1-32(2)11-10-30-28(36)31-18-4-7-23-21(13-18)26(35)24(38-23)12-17-14-33(3)27-25(17)22(8-9-29-27)34-15-19-5-6-20(16-34)37-19/h4,7-9,12-14,19-20H,5-6,10-11,15-16H2,1-3H3,(H2,30,31,36)/b24-12-
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n/an/a 5.60n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2259-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.012
BindingDB Entry DOI: 10.7270/Q2TB1717
More data for this
Ligand-Target Pair
Glycogen synthase kinase-3 beta


(Homo sapiens (Human))
BDBM50314344
PNG
(4-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)met...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)NCCO
Show InChI InChI=1S/C26H21N3O5/c1-29-14-17(13-21-24(32)23-19(31)3-2-4-20(23)34-21)22-18(9-10-27-25(22)29)15-5-7-16(8-6-15)26(33)28-11-12-30/h2-10,13-14,30-31H,11-12H2,1H3,(H,28,33)/b21-13-
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n/an/a 5.90n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of GSK3-beta


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
MAP kinase-activated protein kinase 2


(Homo sapiens (Human))
BDBM50314344
PNG
(4-(3-((4-hydroxy-3-oxobenzofuran-2(3H)-ylidene)met...)
Show SMILES Cn1cc(\C=C2/Oc3cccc(O)c3C2=O)c2c(ccnc12)-c1ccc(cc1)C(=O)NCCO
Show InChI InChI=1S/C26H21N3O5/c1-29-14-17(13-21-24(32)23-19(31)3-2-4-20(23)34-21)22-18(9-10-27-25(22)29)15-5-7-16(8-6-15)26(33)28-11-12-30/h2-10,13-14,30-31H,11-12H2,1H3,(H,28,33)/b21-13-
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n/an/a 6.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of MK2


Bioorg Med Chem Lett 20: 2321-5 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.135
BindingDB Entry DOI: 10.7270/Q2PK0G82
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50003643
PNG
(CHEMBL484477)
Show SMILES COc1cc(CN\C=C2/C(=O)NC(=O)c3ccc(Br)cc23)cc(O)c1OC
Show InChI InChI=1S/C19H17BrN2O5/c1-26-16-6-10(5-15(23)17(16)27-2)8-21-9-14-13-7-11(20)3-4-12(13)18(24)22-19(14)25/h3-7,9,21,23H,8H2,1-2H3,(H,22,24,25)/b14-9-
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n/an/a<7n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
Peptidyl-prolyl cis-trans isomerase FKBP1B/Serine/threonine-protein kinase mTOR


(Homo sapiens (Human))
BDBM50314322
PNG
((Z)-1-(2-((4-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)...)
Show SMILES Cn1cc(\C=C2/Oc3ccc(NC(=O)Nc4cccnc4)cc3C2=O)c2c(ccnc12)N1CC2CCC1CO2
Show InChI InChI=1S/C29H26N6O4/c1-34-14-17(26-23(8-10-31-28(26)34)35-15-21-6-5-20(35)16-38-21)11-25-27(36)22-12-18(4-7-24(22)39-25)32-29(37)33-19-3-2-9-30-13-19/h2-4,7-14,20-21H,5-6,15-16H2,1H3,(H2,32,33,37)/b25-11-
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n/an/a 7.5n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of mTOR


Bioorg Med Chem Lett 20: 2259-63 (2010)


Article DOI: 10.1016/j.bmcl.2010.02.012
BindingDB Entry DOI: 10.7270/Q2TB1717
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 4


(Homo sapiens (Human))
BDBM50267399
PNG
(4-[(3-Hydroxy-4-pyridin-4-yl-benzylamino)-methylen...)
Show SMILES Oc1cc(CNC=C2C(=O)NC(=O)c3ccc(I)cc23)ccc1-c1ccncc1
Show InChI InChI=1S/C22H16IN3O3/c23-15-2-4-17-18(10-15)19(22(29)26-21(17)28)12-25-11-13-1-3-16(20(27)9-13)14-5-7-24-8-6-14/h1-10,12,25,27H,11H2,(H,26,28,29)
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n/an/a 8n/an/an/an/an/an/a



Wyeth Research

Curated by ChEMBL


Assay Description
Inhibition of CDK4/Cyclin D1 (unknown origin) assessed as inhibition of retinoblastoma susceptibility gene product phosphorylation


J Med Chem 52: 2289-310 (2009)


Article DOI: 10.1021/jm801026e
BindingDB Entry DOI: 10.7270/Q27H1JG7
More data for this
Ligand-Target Pair
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