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Compile Data Set for Download or QSAR

Found 633 hits with Last Name = 'pathak' and Initial = 'vp'   
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
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221547
PNG
(4-chloro-3-(5-methyl-3-(4-(3-(pyrrolidin-1-yl)prop...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(CCCN4CCCC4)cc3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C27H28ClN5O/c1-18-15-20(23-17-22(34)10-11-24(23)28)16-25-26(18)30-27(32-31-25)29-21-8-6-19(7-9-21)5-4-14-33-12-2-3-13-33/h6-11,15-17,34H,2-5,12-14H2,1H3,(H,29,30,32)
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0.0620n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221559
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES CN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C27H29ClN6O3S/c1-18-15-19(23-17-21(35)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)38(36,37)33(2)13-14-34-11-3-4-12-34/h5-10,15-17,35H,3-4,11-14H2,1-2H3,(H,29,30,32)
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0.300n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50187673
PNG
(5-(3,3,6-trimethyl-indan-5-yloxy)-furan-2-carboxyl...)
Show SMILES COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1
Show InChI InChI=1S/C30H39N5O6/c1-19-17-20-9-10-30(2,3)21(20)18-23(19)41-24-8-7-22(40-24)26(36)32-25-27(37-4)33-29(34-28(25)38-5)31-11-6-12-35-13-15-39-16-14-35/h7-8,17-18H,6,9-16H2,1-5H3,(H,32,36)(H,31,33,34)
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0.400n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to rat pituitary GnRH receptor


J Med Chem 49: 3362-7 (2006)


Article DOI: 10.1021/jm060012g
BindingDB Entry DOI: 10.7270/Q2F76C54
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221565
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES CCN(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C28H31ClN6O3S/c1-3-35(15-14-34-12-4-5-13-34)39(37,38)23-9-6-21(7-10-23)30-28-31-27-19(2)16-20(17-26(27)32-33-28)24-18-22(36)8-11-25(24)29/h6-11,16-18,36H,3-5,12-15H2,1-2H3,(H,30,31,33)
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0.400n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50187673
PNG
(5-(3,3,6-trimethyl-indan-5-yloxy)-furan-2-carboxyl...)
Show SMILES COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(CCC3(C)C)cc2C)o1
Show InChI InChI=1S/C30H39N5O6/c1-19-17-20-9-10-30(2,3)21(20)18-23(19)41-24-8-7-22(40-24)26(36)32-25-27(37-4)33-29(34-28(25)38-5)31-11-6-12-35-13-15-39-16-14-35/h7-8,17-18H,6,9-16H2,1-5H3,(H,32,36)(H,31,33,34)
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0.400n/an/an/an/an/an/an/an/a



Pfizer Global Research & Development

Curated by ChEMBL


Assay Description
Binding affinity to human recombinant GnRH receptor


J Med Chem 49: 3362-7 (2006)


Article DOI: 10.1021/jm060012g
BindingDB Entry DOI: 10.7270/Q2F76C54
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221557
PNG
((4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][...)
Show SMILES CN1CCN(CC1)C(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C26H25ClN6O2/c1-16-13-18(21-15-20(34)7-8-22(21)27)14-23-24(16)29-26(31-30-23)28-19-5-3-17(4-6-19)25(35)33-11-9-32(2)10-12-33/h3-8,13-15,34H,9-12H2,1-2H3,(H,28,29,31)
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0.5n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221562
PNG
(4-(7-(2-bromo-5-hydroxyphenyl)-5-methylbenzo[e][1,...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1cc(O)ccc1Br
Show InChI InChI=1S/C26H27BrN6O3S/c1-17-14-18(22-16-20(34)6-9-23(22)27)15-24-25(17)30-26(32-31-24)29-19-4-7-21(8-5-19)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32)
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1n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221549
PNG
(4-(7-(6-chloro-2-fluoro-3-hydroxyphenyl)-5-methylb...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1c(Cl)ccc(O)c1F
Show InChI InChI=1S/C26H26ClFN6O3S/c1-16-14-17(23-20(27)8-9-22(35)24(23)28)15-21-25(16)31-26(33-32-21)30-18-4-6-19(7-5-18)38(36,37)29-10-13-34-11-2-3-12-34/h4-9,14-15,29,35H,2-3,10-13H2,1H3,(H,30,31,33)
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1.30n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50221566
PNG
(4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)etho...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31)
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1.30n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221566
PNG
(4-chloro-3-(5-methyl-3-(4-(2-(pyrrolidin-1-yl)etho...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C26H26ClN5O2/c1-17-14-18(22-16-20(33)6-9-23(22)27)15-24-25(17)29-26(31-30-24)28-19-4-7-21(8-5-19)34-13-12-32-10-2-3-11-32/h4-9,14-16,33H,2-3,10-13H2,1H3,(H,28,29,31)
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1.30n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221555
PNG
(4-chloro-3-(5-methyl-3-(4-(3-(pyrrolidin-1-yl)prop...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)CCCN3CCCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C27H28ClN5O3S/c1-18-15-19(23-17-21(34)7-10-24(23)28)16-25-26(18)30-27(32-31-25)29-20-5-8-22(9-6-20)37(35,36)14-4-13-33-11-2-3-12-33/h5-10,15-17,34H,2-4,11-14H2,1H3,(H,29,30,32)
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1.70n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221563
PNG
((4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)C(=O)N3CCNCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C25H23ClN6O2/c1-15-12-17(20-14-19(33)6-7-21(20)26)13-22-23(15)29-25(31-30-22)28-18-4-2-16(3-5-18)24(34)32-10-8-27-9-11-32/h2-7,12-14,27,33H,8-11H2,1H3,(H,28,29,31)
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1.70n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221558
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)C(=O)NCCN3CCCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C27H27ClN6O2/c1-17-14-19(22-16-21(35)8-9-23(22)28)15-24-25(17)31-27(33-32-24)30-20-6-4-18(5-7-20)26(36)29-10-13-34-11-2-3-12-34/h4-9,14-16,35H,2-3,10-13H2,1H3,(H,29,36)(H,30,31,33)
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2.60n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221560
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES CC(C)N(CCN1CCCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C29H33ClN6O3S/c1-19(2)36(15-14-35-12-4-5-13-35)40(38,39)24-9-6-22(7-10-24)31-29-32-28-20(3)16-21(17-27(28)33-34-29)25-18-23(37)8-11-26(25)30/h6-11,16-19,37H,4-5,12-15H2,1-3H3,(H,31,32,34)
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2.90n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221553
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C26H27ClN6O3S/c1-17-14-18(22-16-20(34)6-9-23(22)27)15-24-25(17)30-26(32-31-24)29-19-4-7-21(8-5-19)37(35,36)28-10-13-33-11-2-3-12-33/h4-9,14-16,28,34H,2-3,10-13H2,1H3,(H,29,30,32)
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3n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221550
PNG
(4-(7-(2,6-difluoro-3-hydroxyphenyl)-5-methylbenzo[...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1c(F)ccc(O)c1F
Show InChI InChI=1S/C26H26F2N6O3S/c1-16-14-17(23-20(27)8-9-22(35)24(23)28)15-21-25(16)31-26(33-32-21)30-18-4-6-19(7-5-18)38(36,37)29-10-13-34-11-2-3-12-34/h4-9,14-15,29,35H,2-3,10-13H2,1H3,(H,30,31,33)
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3.40n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221561
PNG
(4-chloro-3-(3-(4-(1-(2-(diethylamino)ethyl)piperid...)
Show SMILES CCN(CC)CCN1CCC(CC1)S(=O)(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C31H37ClN6O3S/c1-4-37(5-2)16-17-38-14-12-26(13-15-38)42(40,41)25-9-6-23(7-10-25)33-31-34-30-21(3)18-22(19-29(30)35-36-31)27-20-24(39)8-11-28(27)32/h6-11,18-20,26,39H,4-5,12-17H2,1-3H3,(H,33,34,36)
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3.5n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221556
PNG
(4-chloro-3-(5-methyl-3-(4-(piperidin-4-ylsulfonyl)...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)C3CCNCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C25H24ClN5O3S/c1-15-12-16(21-14-18(32)4-7-22(21)26)13-23-24(15)29-25(31-30-23)28-17-2-5-19(6-3-17)35(33,34)20-8-10-27-11-9-20/h2-7,12-14,20,27,32H,8-11H2,1H3,(H,28,29,31)
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3.5n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221552
PNG
(CHEMBL249819 | US8481536, 545 | {4-[7-(2-chloro-5-...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)C(=O)N3CCS(=O)(=O)CC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C25H22ClN5O4S/c1-15-12-17(20-14-19(32)6-7-21(20)26)13-22-23(15)28-25(30-29-22)27-18-4-2-16(3-5-18)24(33)31-8-10-36(34,35)11-9-31/h2-7,12-14,32H,8-11H2,1H3,(H,27,28,30)
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4.20n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221551
PNG
(4-chloro-3-(5-methyl-3-(4-(piperazin-1-ylsulfonyl)...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)N3CCNCC3)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C24H23ClN6O3S/c1-15-12-16(20-14-18(32)4-7-21(20)25)13-22-23(15)28-24(30-29-22)27-17-2-5-19(6-3-17)35(33,34)31-10-8-26-9-11-31/h2-7,12-14,26,32H,8-11H2,1H3,(H,27,28,30)
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4.40n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50198826
PNG
(4-(7-(2-chloro-6-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1c(O)cccc1Cl
Show InChI InChI=1S/C26H27ClN6O3S/c1-17-15-18(24-21(27)5-4-6-23(24)34)16-22-25(17)30-26(32-31-22)29-19-7-9-20(10-8-19)37(35,36)28-11-14-33-12-2-3-13-33/h4-10,15-16,28,34H,2-3,11-14H2,1H3,(H,29,30,32)
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5n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221564
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES CN(CCN1CCOCC1)S(=O)(=O)c1ccc(Nc2nnc3cc(cc(C)c3n2)-c2cc(O)ccc2Cl)cc1
Show InChI InChI=1S/C27H29ClN6O4S/c1-18-15-19(23-17-21(35)5-8-24(23)28)16-25-26(18)30-27(32-31-25)29-20-3-6-22(7-4-20)39(36,37)33(2)9-10-34-11-13-38-14-12-34/h3-8,15-17,35H,9-14H2,1-2H3,(H,29,30,32)
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5.10n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50193874
PNG
(7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(pyrrolidi...)
Show SMILES Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
Show InChI InChI=1S/C28H31N5O/c1-19-7-6-8-20(2)26(19)22-17-21(3)27-25(18-22)31-32-28(30-27)29-23-9-11-24(12-10-23)34-16-15-33-13-4-5-14-33/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,30,32)
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7n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221554
PNG
(4-(7-(2-chloro-5-hydroxyphenyl)-5-methylbenzo[e][1...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(N)(=O)=O)nc12)-c1cc(O)ccc1Cl
Show InChI InChI=1S/C20H16ClN5O3S/c1-11-8-12(16-10-14(27)4-7-17(16)21)9-18-19(11)24-20(26-25-18)23-13-2-5-15(6-3-13)30(22,28)29/h2-10,27H,1H3,(H2,22,28,29)(H,23,24,26)
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7.70n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50193874
PNG
(7-(2,6-dimethylphenyl)-5-methyl-N-(4-(2-(pyrrolidi...)
Show SMILES Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(OCCN4CCCC4)cc3)nnc2c1
Show InChI InChI=1S/C28H31N5O/c1-19-7-6-8-20(2)26(19)22-17-21(3)27-25(18-22)31-32-28(30-27)29-23-9-11-24(12-10-23)34-16-15-33-13-4-5-14-33/h6-12,17-18H,4-5,13-16H2,1-3H3,(H,29,30,32)
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11n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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11n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Yes


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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12.9n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Yes kinase


Bioorg Med Chem Lett 17: 602-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.006
BindingDB Entry DOI: 10.7270/Q29024MW
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121081
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@H]1CC[C@@H](CC1)C(N)=O)C(C)(C)CCC2(C)C |wU:20.25,wD:17.18,(9.62,-7.31,;8.27,-6.52,;6.94,-7.29,;5.61,-6.52,;5.61,-4.98,;6.94,-4.21,;8.27,-4.98,;9.62,-4.21,;9.62,-2.67,;10.78,-1.63,;10.16,-.24,;8.62,-.4,;8.29,-1.9,;7.61,.77,;6.1,.47,;8.1,2.22,;7.09,3.38,;5.58,3.08,;4.56,4.25,;3.06,3.96,;2.57,2.49,;3.57,1.33,;5.07,1.63,;1.05,2.19,;.03,3.33,;.56,.72,;4.28,-4.21,;5.61,-3.44,;2.94,-3.44,;2.94,-4.98,;2.94,-6.52,;4.28,-7.29,;5.37,-8.38,;2.78,-7.7,)|
Show InChI InChI=1S/C29H40N2O3/c1-18-14-23-24(29(4,5)13-12-28(23,2)3)16-21(18)15-22-10-11-25(34-22)27(33)31-17-19-6-8-20(9-7-19)26(30)32/h10-11,14,16,19-20H,6-9,12-13,15,17H2,1-5H3,(H2,30,32)(H,31,33)/t19-,20-
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13n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50198786
PNG
(4-(7-(5-amino-2-chlorophenyl)-5-methylbenzo[e][1,2...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1cc(N)ccc1Cl
Show InChI InChI=1S/C26H28ClN7O2S/c1-17-14-18(22-16-19(28)4-9-23(22)27)15-24-25(17)31-26(33-32-24)30-20-5-7-21(8-6-20)37(35,36)29-10-13-34-11-2-3-12-34/h4-9,14-16,29H,2-3,10-13,28H2,1H3,(H,30,31,33)
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16n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121090
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@H]1CC[C@H](CNC(N)=N)CC1)C(C)(C)CCC2(C)C |wU:20.22,wD:17.18,(13.73,-14.94,;12.37,-14.16,;11.04,-14.93,;9.71,-14.16,;9.71,-12.62,;11.04,-11.85,;12.37,-12.62,;13.73,-11.85,;13.73,-10.31,;14.89,-9.27,;14.26,-7.89,;12.72,-8.03,;12.4,-9.54,;11.71,-6.87,;10.2,-7.17,;12.21,-5.42,;11.2,-4.25,;9.69,-4.56,;8.68,-3.39,;7.17,-3.67,;6.67,-5.14,;5.16,-5.46,;4.14,-4.3,;4.63,-2.85,;3.6,-1.7,;6.12,-2.54,;7.68,-6.31,;9.18,-6,;8.38,-11.85,;7.05,-11.08,;9.71,-11.08,;7.05,-12.62,;7.05,-14.16,;8.38,-14.93,;9.48,-16.01,;6.89,-15.34,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)/t20-,21-
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16n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121103
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CC1)C#N)C(C)(C)CCC2(C)C |(17.2,-15.94,;15.87,-15.15,;14.52,-15.92,;13.19,-15.15,;13.19,-13.61,;14.52,-12.84,;15.87,-13.61,;17.2,-12.84,;17.23,-11.3,;18.37,-10.25,;17.74,-8.87,;16.22,-9.01,;15.9,-10.53,;15.2,-7.85,;13.68,-8.15,;15.69,-6.4,;14.68,-5.25,;13.17,-5.54,;12.16,-4.37,;10.65,-4.67,;10.16,-6.14,;11.16,-7.29,;12.68,-7,;8.64,-6.45,;7.12,-6.75,;11.86,-12.84,;10.53,-12.07,;13.21,-12.07,;10.53,-13.61,;10.53,-15.15,;11.86,-15.92,;12.96,-17.01,;10.37,-16.32,)|
Show InChI InChI=1S/C29H38N2O2/c1-19-14-24-25(29(4,5)13-12-28(24,2)3)16-22(19)15-23-10-11-26(33-23)27(32)31-18-21-8-6-20(17-30)7-9-21/h10-11,14,16,20-21H,6-9,12-13,15,18H2,1-5H3,(H,31,32)
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17n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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19.4n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl kinase


Bioorg Med Chem Lett 17: 602-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.006
BindingDB Entry DOI: 10.7270/Q29024MW
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121096
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCCC(CNC(=O)C(F)(F)F)C1)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C31H41F3N2O3/c1-19-13-24-25(30(4,5)12-11-29(24,2)3)16-22(19)15-23-9-10-26(39-23)27(37)35-17-20-7-6-8-21(14-20)18-36-28(38)31(32,33)34/h9-10,13,16,20-21H,6-8,11-12,14-15,17-18H2,1-5H3,(H,35,37)(H,36,38)
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20n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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20n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221548
PNG
(4-(7-(1H-indol-4-yl)-5-methylbenzo[e][1,2,4]triazi...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1cccc2[nH]ccc12
Show InChI InChI=1S/C28H29N7O2S/c1-19-17-20(23-5-4-6-25-24(23)11-12-29-25)18-26-27(19)32-28(34-33-26)31-21-7-9-22(10-8-21)38(36,37)30-13-16-35-14-2-3-15-35/h4-12,17-18,29-30H,2-3,13-16H2,1H3,(H,31,32,34)
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24n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121087
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CNCc3cc(=O)[nH]c(=O)[nH]3)CC1)C(C)(C)CCC2(C)C |(5.32,-14.61,;3.97,-13.84,;2.66,-14.61,;1.33,-13.84,;1.33,-12.3,;2.64,-11.53,;3.97,-12.3,;5.3,-11.51,;6.65,-12.28,;6.67,-13.82,;9.33,-13.77,;9.29,-12.23,;7.96,-11.49,;10.62,-11.44,;10.6,-9.9,;11.97,-12.19,;13.28,-11.39,;14.64,-12.14,;14.65,-13.7,;15.99,-14.44,;17.32,-13.66,;18.67,-14.4,;19.98,-13.61,;21.33,-14.37,;22.66,-13.59,;23.99,-14.33,;25.32,-13.56,;26.65,-14.31,;25.3,-12.02,;23.95,-11.25,;23.92,-9.71,;22.62,-12.05,;17.3,-12.09,;15.94,-11.35,;,-11.53,;-1.35,-10.76,;1.33,-10.74,;-1.32,-12.3,;-1.32,-13.84,;,-14.61,;1.33,-15.38,;-1.35,-15.36,)|
Show InChI InChI=1S/C34H46N4O4/c1-21-14-27-28(34(4,5)13-12-33(27,2)3)16-24(21)15-26-10-11-29(42-26)31(40)36-19-23-8-6-22(7-9-23)18-35-20-25-17-30(39)38-32(41)37-25/h10-11,14,16-17,22-23,35H,6-9,12-13,15,18-20H2,1-5H3,(H,36,40)(H2,37,38,39,41)
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121099
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES COC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:4.3,wD:7.7,(3.41,-.35,;4.92,-.05,;5.93,-1.2,;5.44,-2.66,;7.44,-.89,;7.95,.58,;9.45,.86,;10.46,-.29,;11.96,,;12.98,-1.17,;12.48,-2.61,;10.98,-2.91,;13.5,-3.78,;15.03,-3.62,;15.65,-5.01,;14.5,-6.04,;14.5,-7.58,;13.15,-8.35,;11.82,-7.58,;10.49,-8.35,;10.49,-9.89,;11.82,-10.66,;13.15,-9.89,;14.5,-10.67,;9.16,-10.66,;10.25,-11.75,;7.67,-11.07,;7.82,-9.89,;7.82,-8.35,;9.16,-7.58,;10.5,-6.81,;7.82,-6.81,;13.18,-5.27,;9.96,-1.75,;8.44,-2.05,)|
Show InChI InChI=1S/C30H41NO4/c1-19-15-24-25(30(4,5)14-13-29(24,2)3)17-22(19)16-23-11-12-26(35-23)27(32)31-18-20-7-9-21(10-8-20)28(33)34-6/h11-12,15,17,20-21H,7-10,13-14,16,18H2,1-6H3,(H,31,32)/t20-,21-
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24n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lyn


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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25.9n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lyn


Bioorg Med Chem Lett 17: 602-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.006
BindingDB Entry DOI: 10.7270/Q29024MW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50221546
PNG
(4-(7-(2,6-dichloro-3-hydroxyphenyl)-5-methylbenzo[...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(cc3)S(=O)(=O)NCCN3CCCC3)nc12)-c1c(Cl)ccc(O)c1Cl
Show InChI InChI=1S/C26H26Cl2N6O3S/c1-16-14-17(23-20(27)8-9-22(35)24(23)28)15-21-25(16)31-26(33-32-21)30-18-4-6-19(7-5-18)38(36,37)29-10-13-34-11-2-3-12-34/h4-9,14-15,29,35H,2-3,10-13H2,1H3,(H,30,31,33)
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27n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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28.1n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 602-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.006
BindingDB Entry DOI: 10.7270/Q29024MW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase Lck


(Homo sapiens (Human))
BDBM50198782
PNG
(([7-(2,6-dichloro-phenyl)-5-methyl-benzo[1,2,4]tri...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1c(Cl)cccc1Cl
Show InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16-23-25(17)30-26(32-31-23)29-19-7-9-20(10-8-19)34-14-13-33-11-2-3-12-33/h4-10,15-16H,2-3,11-14H2,1H3,(H,29,30,32)
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29.4n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Lck


Bioorg Med Chem Lett 17: 602-8 (2007)


Article DOI: 10.1016/j.bmcl.2006.11.006
BindingDB Entry DOI: 10.7270/Q29024MW
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50198813
PNG
(7-(2-chlorophenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1ccccc1Cl
Show InChI InChI=1S/C26H26ClN5O/c1-18-16-19(22-6-2-3-7-23(22)27)17-24-25(18)29-26(31-30-24)28-20-8-10-21(11-9-20)33-15-14-32-12-4-5-13-32/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,28,29,31)
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35n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Src


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50224310
PNG
(5-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN=C(N)N)CC1)C(C)(C)CCC2(C)C |(6.78,4.17,;7.56,2.84,;9.09,2.85,;9.88,1.51,;9.1,.17,;7.57,.17,;6.81,1.51,;5.27,1.5,;4.5,.17,;5.27,-1.17,;4.24,-2.31,;2.83,-1.68,;2.99,-.15,;1.5,-2.45,;1.5,-3.99,;.17,-1.68,;-1.17,-2.45,;-2.5,-1.68,;-3.84,-2.45,;-5.18,-1.68,;-5.18,-.13,;-6.51,.64,;-7.84,-.13,;-9.18,.63,;-10.51,-.14,;-9.18,2.17,;-3.84,.65,;-2.5,-.13,;9.86,-1.16,;8.32,-1.15,;10.63,-2.48,;11.41,-1.17,;12.19,.17,;11.42,1.52,;12.95,1.52,;11.01,3.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)
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40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121091
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NC[C@@H]1CC[C@H](CNC(N)=N)CC1)C(C)(C)CCC2(C)C |wU:20.22,17.18,(9.88,-8.62,;8.54,-7.82,;7.19,-8.59,;5.86,-7.82,;5.86,-6.28,;7.19,-5.51,;8.54,-6.28,;9.88,-5.51,;9.89,-3.97,;11.04,-2.94,;10.41,-1.55,;8.89,-1.7,;8.56,-3.2,;7.87,-.54,;6.35,-.84,;8.36,.91,;7.36,2.07,;5.84,1.77,;4.84,2.94,;3.31,2.65,;2.83,1.18,;1.31,.88,;.29,2.02,;.78,3.49,;-.25,4.64,;2.29,3.8,;3.83,.02,;5.34,.32,;4.53,-5.51,;3.2,-4.74,;5.88,-4.74,;3.2,-6.28,;3.2,-7.82,;4.53,-8.59,;5.63,-9.69,;3.04,-9.01,)|
Show InChI InChI=1S/C30H44N4O2/c1-19-14-24-25(30(4,5)13-12-29(24,2)3)16-22(19)15-23-10-11-26(36-23)27(35)33-17-20-6-8-21(9-7-20)18-34-28(31)32/h10-11,14,16,20-21H,6-9,12-13,15,17-18H2,1-5H3,(H,33,35)(H4,31,32,34)/t20-,21+
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40n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121086
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCC(CN)CC1)C(C)(C)CCC2(C)C |(-.7,-11.61,;-2.04,-10.83,;-3.38,-11.6,;-4.71,-10.83,;-4.71,-9.3,;-3.38,-8.53,;-2.04,-9.3,;-.7,-8.53,;-.69,-6.99,;.45,-5.95,;-.16,-4.57,;-1.69,-4.71,;-2.02,-6.22,;-2.72,-3.55,;-4.22,-3.85,;-2.21,-2.1,;-3.23,-.94,;-4.73,-1.24,;-5.23,-2.69,;-6.75,-2.99,;-7.75,-1.83,;-9.27,-2.14,;-10.29,-1,;-7.26,-.36,;-5.75,-.08,;-6.03,-8.53,;-7.38,-7.76,;-4.7,-7.76,;-7.38,-9.3,;-7.38,-10.83,;-6.03,-11.6,;-7.53,-12.01,;-4.94,-12.68,)|
Show InChI InChI=1S/C29H42N2O2/c1-19-14-24-25(29(4,5)13-12-28(24,2)3)16-22(19)15-23-10-11-26(33-23)27(32)31-18-21-8-6-20(17-30)7-9-21/h10-11,14,16,20-21H,6-9,12-13,15,17-18,30H2,1-5H3,(H,31,32)
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42n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50198813
PNG
(7-(2-chlorophenyl)-5-methyl-N-(4-(2-(pyrrolidin-1-...)
Show SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)-c1ccccc1Cl
Show InChI InChI=1S/C26H26ClN5O/c1-18-16-19(22-6-2-3-7-23(22)27)17-24-25(18)29-26(31-30-24)28-20-8-10-21(11-9-20)33-15-14-32-12-4-5-13-32/h2-3,6-11,16-17H,4-5,12-15H2,1H3,(H,28,29,31)
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42n/an/an/an/an/an/an/an/a



TargeGen, Inc.

Curated by ChEMBL


Assay Description
Inhibition of Abl


Bioorg Med Chem Lett 17: 5812-8 (2007)


Article DOI: 10.1016/j.bmcl.2007.08.043
BindingDB Entry DOI: 10.7270/Q2M32VGM
More data for this
Ligand-Target Pair
Purine-nucleoside phosphorylase


(Rattus norvegicus)
BDBM50039551
PNG
(CHEMBL13448 | [5-(2-Amino-6-oxo-1,6-dihydro-purin-...)
Show SMILES CC(C)(CCn1cnc2c1nc(N)[nH]c2=O)CCP(O)(O)=O
Show InChI InChI=1S/C12H20N5O4P/c1-12(2,4-6-22(19,20)21)3-5-17-7-14-8-9(17)15-11(13)16-10(8)18/h7H,3-6H2,1-2H3,(H2,19,20,21)(H3,13,15,16,18)
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45n/an/an/an/an/an/an/an/a



Southern Research Institute

Curated by ChEMBL


Assay Description
Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)


J Med Chem 37: 2477-80 (1994)


BindingDB Entry DOI: 10.7270/Q21G0K9T
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121085
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES CCOC(=O)[C@H]1CC[C@H](CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)CC1 |wU:5.4,wD:8.8,(.17,.16,;.66,1.61,;-.35,2.77,;.14,4.22,;-.88,5.37,;1.66,4.53,;2.15,6,;3.66,6.29,;4.67,5.13,;6.18,5.41,;7.19,4.26,;6.7,2.82,;5.19,2.51,;7.71,1.65,;9.25,1.79,;9.87,.41,;8.71,-.64,;8.71,-2.18,;7.36,-2.95,;6.03,-2.18,;4.7,-2.95,;4.7,-4.49,;6.03,-5.26,;7.36,-4.49,;8.71,-5.27,;3.37,-5.26,;4.46,-6.35,;1.87,-5.65,;2.03,-4.49,;2.03,-2.95,;3.37,-2.18,;4.7,-1.41,;2.03,-1.41,;7.38,.13,;4.16,3.66,;2.66,3.38,)|
Show InChI InChI=1S/C31H43NO4/c1-7-35-29(34)22-10-8-21(9-11-22)19-32-28(33)27-13-12-24(36-27)17-23-18-26-25(16-20(23)2)30(3,4)14-15-31(26,5)6/h12-13,16,18,21-22H,7-11,14-15,17,19H2,1-6H3,(H,32,33)/t21-,22-
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51n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin releasing hormone 1 (GnRHR1)


(Homo sapiens (Human))
BDBM50121097
PNG
(4-({[5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-n...)
Show SMILES Cc1cc2c(cc1Cc1ccc(o1)C(=O)NCC1CCN(CC1)C(=O)OC(C)(C)C)C(C)(C)CCC2(C)C
Show InChI InChI=1S/C32H46N2O4/c1-21-17-25-26(32(7,8)14-13-31(25,5)6)19-23(21)18-24-9-10-27(37-24)28(35)33-20-22-11-15-34(16-12-22)29(36)38-30(2,3)4/h9-10,17,19,22H,11-16,18,20H2,1-8H3,(H,33,35)
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54n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
In vitro binding affinity to human gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
Gonadotropin-releasing hormone receptor


(Rattus norvegicus)
BDBM50121100
PNG
(5-(3,5,5,8,8-Pentamethyl-5,6,7,8-tetrahydro-naphth...)
Show SMILES Cc1cnc(CNC(=O)c2ccc(Cc3cc4c(cc3C)C(C)(C)CCC4(C)C)o2)cn1
Show InChI InChI=1S/C27H33N3O2/c1-17-11-22-23(27(5,6)10-9-26(22,3)4)13-19(17)12-21-7-8-24(32-21)25(31)30-16-20-15-28-18(2)14-29-20/h7-8,11,13-15H,9-10,12,16H2,1-6H3,(H,30,31)
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55n/an/an/an/an/an/an/an/a



Pfizer Global Research and Development-La Jolla/Agouron Pharmaceuticals

Curated by ChEMBL


Assay Description
Binding affinity to rat gonadotropin-releasing hormone receptor


Bioorg Med Chem Lett 12: 3467-70 (2002)


BindingDB Entry DOI: 10.7270/Q20K27X7
More data for this
Ligand-Target Pair
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