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Compile Data Set for Download or QSAR

Found 145 hits with Last Name = 'soellner' and Initial = 'mb'   
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
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50437405
PNG
(CHEMBL2408778)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCC(=O)NO
Show InChI InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-30-33-34(20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
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0.260n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50437405
PNG
(CHEMBL2408778)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCC(=O)NO
Show InChI InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-30-33-34(20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
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0.260n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005012
PNG
(CHEMBL2408777)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cn(CCCCCC(=O)NO)nn1
Show InChI InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-34(33-30-20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
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0.620n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332706
PNG
(US10196378, Compound C09 | US10196378, Compound C1...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(n1)-c1ccc2ncccc2c1
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0.640n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005013
PNG
(CHEMBL2408779)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCCC(=O)NO
Show InChI InChI=1S/C26H26ClN9O2/c27-19-11-9-17(10-12-19)24-23-25(28)29-16-30-26(23)36(32-24)20-7-5-6-18(14-20)21-15-31-34-35(21)13-4-2-1-3-8-22(37)33-38/h5-7,9-12,14-16,38H,1-4,8,13H2,(H,33,37)(H2,28,29,30)
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0.820n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332705
PNG
(US10196378, Compound C08)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(n1)-c1ccc2ncccc2c1
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0.960n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
PDB

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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332702
PNG
(US10196378, Compound C05)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332702
PNG
(US10196378, Compound C05)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
PDB

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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332702
PNG
(US10196378, Compound C05)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
PDB

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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
PDB

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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332702
PNG
(US10196378, Compound C05)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
PDB

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<1n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332701
PNG
(US10196378, Compound C04)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Nc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
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1.70n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332701
PNG
(US10196378, Compound C04)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Nc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
PDB
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1.70n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332703
PNG
(US10196378, Compound C06)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
PDB
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2n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332703
PNG
(US10196378, Compound C06)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
PDB
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2n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332701
PNG
(US10196378, Compound C04)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Nc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
PDB

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2.10n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332706
PNG
(US10196378, Compound C09 | US10196378, Compound C1...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(n1)-c1ccc2ncccc2c1
PDB

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2.5n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM332706
PNG
(US10196378, Compound C09 | US10196378, Compound C1...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(n1)-c1ccc2ncccc2c1
PDB
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3.30n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332705
PNG
(US10196378, Compound C08)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(n1)-c1ccc2ncccc2c1
PDB

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3.40n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332703
PNG
(US10196378, Compound C06)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
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4n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332703
PNG
(US10196378, Compound C06)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1
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6.20n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332706
PNG
(US10196378, Compound C09 | US10196378, Compound C1...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(n1)-c1ccc2ncccc2c1
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7.60n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005015
PNG
(CHEMBL2408780)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCCCC(=O)NO
Show InChI InChI=1S/C27H28ClN9O2/c28-20-12-10-18(11-13-20)25-24-26(29)30-17-31-27(24)37(33-25)21-8-6-7-19(15-21)22-16-32-35-36(22)14-5-3-1-2-4-9-23(38)34-39/h6-8,10-13,15-17,39H,1-5,9,14H2,(H,34,38)(H2,29,30,31)
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9.80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005016
PNG
(CHEMBL2408782)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1Cc1cccc(\C=C\C(=O)NO)c1
Show InChI InChI=1S/C29H22ClN9O2/c30-22-10-8-20(9-11-22)27-26-28(31)32-17-33-29(26)39(35-27)23-6-2-5-21(14-23)24-15-34-37-38(24)16-19-4-1-3-18(13-19)7-12-25(40)36-41/h1-15,17,41H,16H2,(H,36,40)(H2,31,32,33)/b12-7+
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23n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM332699
PNG
(US10196378, Compound C02)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccncc4)cc3)cc2C(F)(F)F)CC1
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28n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005014
PNG
(CHEMBL2408781)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1Cc1ccc(\C=C\C(=O)NO)cc1
Show InChI InChI=1S/C29H22ClN9O2/c30-22-11-9-20(10-12-22)27-26-28(31)32-17-33-29(26)39(35-27)23-3-1-2-21(14-23)24-15-34-37-38(24)16-19-6-4-18(5-7-19)8-13-25(40)36-41/h1-15,17,41H,16H2,(H,36,40)(H2,31,32,33)/b13-8+
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35n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys(Ac)AMCA as substrate after 30 mins by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM332698
PNG
(US10196378, Compound C01)
Show SMILES CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(c3)C(F)(F)F)cc2)ccn1
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36n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Histone deacetylase 1


(Homo sapiens (Human))
BDBM50005018
PNG
(CHEMBL2407108)
Show SMILES ONC(=O)CCCCCn1nncc1-c1ccccc1
Show InChI InChI=1S/C14H18N4O2/c19-14(16-20)9-5-2-6-10-18-13(11-15-17-18)12-7-3-1-4-8-12/h1,3-4,7-8,11,20H,2,5-6,9-10H2,(H,16,19)
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45n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of HDAC1 (unknown origin) by Fluor de Lys based assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
c-abl (Y253F)


(Homo sapiens (Human))
BDBM332701
PNG
(US10196378, Compound C04)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Nc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1
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50n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50119568
PNG
(CHEMBL3617738)
Show SMILES O=C(CCCCCC(=O)N1CCC[C@@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc([nH]n3)C3CC3)n2)c1 |r|
Show InChI InChI=1/C31H36N8O3/c40-29(11-2-1-3-12-30(41)39-17-5-9-25(39)26-10-6-18-42-26)33-22-7-4-8-23(19-22)34-31-32-16-15-27(36-31)35-28-20-24(37-38-28)21-13-14-21/h4,6-8,10,15-16,18-21,25H,1-3,5,9,11-14,17H2,(H,33,40)(H3,32,34,35,36,37,38)/t25-/s2
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70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin)


ACS Med Chem Lett 6: 898-901 (2015)


BindingDB Entry DOI: 10.7270/Q2833TTZ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50119569
PNG
(CHEMBL3617733)
Show SMILES CN1CCN(C(C1)c1ccccc1)C(=O)CCSCCC(=O)Nc1cccc(Nc2nccc(Nc3cc([nH]n3)C3CC3)n2)c1
Show InChI InChI=1/C33H39N9O2S/c1-41-16-17-42(28(22-41)24-6-3-2-4-7-24)32(44)14-19-45-18-13-31(43)35-25-8-5-9-26(20-25)36-33-34-15-12-29(38-33)37-30-21-27(39-40-30)23-10-11-23/h2-9,12,15,20-21,23,28H,10-11,13-14,16-19,22H2,1H3,(H,35,43)(H3,34,36,37,38,39,40)
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90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin)


ACS Med Chem Lett 6: 898-901 (2015)


BindingDB Entry DOI: 10.7270/Q2833TTZ
More data for this
Ligand-Target Pair
ABL Mutant (T315I)


(Homo sapiens (Human))
BDBM332704
PNG
(US10196378, Compound C07)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ccccc5c4)cc3)cc2C(F)(F)F)CC1
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119n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM332700
PNG
(US10196378, Compound C03)
Show SMILES CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1
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120n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50119569
PNG
(CHEMBL3617733)
Show SMILES CN1CCN(C(C1)c1ccccc1)C(=O)CCSCCC(=O)Nc1cccc(Nc2nccc(Nc3cc([nH]n3)C3CC3)n2)c1
Show InChI InChI=1/C33H39N9O2S/c1-41-16-17-42(28(22-41)24-6-3-2-4-7-24)32(44)14-19-45-18-13-31(43)35-25-8-5-9-26(20-25)36-33-34-15-12-29(38-33)37-30-21-27(39-40-30)23-10-11-23/h2-9,12,15,20-21,23,28H,10-11,13-14,16-19,22H2,1H3,(H,35,43)(H3,34,36,37,38,39,40)
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120n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src C277S, C483S, S496S mutant (unknown origin)


ACS Med Chem Lett 6: 898-901 (2015)


BindingDB Entry DOI: 10.7270/Q2833TTZ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50119567
PNG
(CHEMBL3617740)
Show SMILES C[C@@H](NC(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc([nH]n3)C3CC3)n2)c1)c1ccco1 |r|
Show InChI InChI=1/C29H34N8O3/c1-19(24-9-6-16-40-24)31-27(38)10-3-2-4-11-28(39)32-21-7-5-8-22(17-21)33-29-30-15-14-25(35-29)34-26-18-23(36-37-26)20-12-13-20/h5-9,14-20H,2-4,10-13H2,1H3,(H,31,38)(H,32,39)(H3,30,33,34,35,36,37)/t19-/s2
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130n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin)


ACS Med Chem Lett 6: 898-901 (2015)


BindingDB Entry DOI: 10.7270/Q2833TTZ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50437405
PNG
(CHEMBL2408778)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCC(=O)NO
Show InChI InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-30-33-34(20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
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138n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin) by fluorescence assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50437405
PNG
(CHEMBL2408778)
Show SMILES Nc1ncnc2n(nc(-c3ccc(Cl)cc3)c12)-c1cccc(c1)-c1cnnn1CCCCCC(=O)NO
Show InChI InChI=1S/C25H24ClN9O2/c26-18-10-8-16(9-11-18)23-22-24(27)28-15-29-25(22)35(31-23)19-6-4-5-17(13-19)20-14-30-33-34(20)12-3-1-2-7-21(36)32-37/h4-6,8-11,13-15,37H,1-3,7,12H2,(H,32,36)(H2,27,28,29)
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138n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin) after 10 mins by fluorimetric assay


ACS Med Chem Lett 4: 779-783 (2013)


Article DOI: 10.1021/ml400175d
BindingDB Entry DOI: 10.7270/Q2CZ38KR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50119578
PNG
(CHEMBL3617734)
Show SMILES CN1CCN(C(C1)c1ccccc1)C(=O)CCCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc([nH]n3)C3CC3)n2)c1
Show InChI InChI=1/C34H41N9O2/c1-42-19-20-43(29(23-42)25-9-4-2-5-10-25)33(45)14-7-3-6-13-32(44)36-26-11-8-12-27(21-26)37-34-35-18-17-30(39-34)38-31-22-28(40-41-31)24-15-16-24/h2,4-5,8-12,17-18,21-22,24,29H,3,6-7,13-16,19-20,23H2,1H3,(H,36,44)(H3,35,37,38,39,40,41)
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140n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of c-Src (unknown origin)


ACS Med Chem Lett 6: 898-901 (2015)


BindingDB Entry DOI: 10.7270/Q2833TTZ
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM332706
PNG
(US10196378, Compound C09 | US10196378, Compound C1...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(n1)-c1ccc2ncccc2c1
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143n/an/an/an/an/an/an/an/a



THE REGENTS OF THE UNIVERSITY OF MICHIGAN

US Patent




US Patent US10196378 (2019)


BindingDB Entry DOI: 10.7270/Q2ZG6VCP
More data for this
Ligand-Target Pair
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