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Compile Data Set for Download or QSAR

Found 338 hits with Last Name = 'kaur' and Initial = 'r'   
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
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090023
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(C2CCN(CCCNC(=O)C3C=NC(=O)N[C@@H]3c3ccc(F)c(F)c3)CC2)c(c1)C#N |c:16|
Show InChI InChI=1S/C26H26F3N5O2/c27-19-3-4-20(18(12-19)14-30)16-6-10-34(11-7-16)9-1-8-31-25(35)21-15-32-26(36)33-24(21)17-2-5-22(28)23(29)13-17/h2-5,12-13,15-16,21,24H,1,6-11H2,(H,31,35)(H,33,36)/t21?,24-/m1/s1
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0.0700n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090018
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1F)[C@H]1NC(=O)N=CC1C(=O)NCCCN1CCC(CC1)c1ccccc1C#N |c:13|
Show InChI InChI=1S/C26H27F2N5O2/c27-22-7-6-18(14-23(22)28)24-21(16-31-26(35)32-24)25(34)30-10-3-11-33-12-8-17(9-13-33)20-5-2-1-4-19(20)15-29/h1-2,4-7,14,16-17,21,24H,3,8-13H2,(H,30,34)(H,32,35)/t21?,24-/m1/s1
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0.130n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090027
PNG
((R)-4-(3,4-Difluoro-phenyl)-1,3,6-trimethyl-2-oxo-...)
Show SMILES CN1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:24|
Show InChI InChI=1S/C28H33F3N4O2/c1-18-25(26(34(3)28(37)33(18)2)21-7-10-23(30)24(31)17-21)27(36)32-13-4-14-35-15-11-20(12-16-35)19-5-8-22(29)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,32,36)/t26-/m1/s1
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0.140n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245653
PNG
(CHEMBL4100620)
Show SMILES COCC1=C([C@H](NC(=O)N1)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(cc1)C#N |r,t:3|
Show InChI InChI=1S/C29H30F2N6O3/c1-40-17-24-25(26(36-28(39)35-24)20-5-8-22(30)23(31)15-20)27(38)34-11-2-12-37-13-9-29(18-33,10-14-37)21-6-3-19(16-32)4-7-21/h3-8,15,26H,2,9-14,17H2,1H3,(H,34,38)(H2,35,36,39)/t26-/m1/s1
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0.160n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090031
PNG
(4-(3,4-Difluoro-phenyl)-2-oxo-1,2,3,4-tetrahydro-p...)
Show SMILES Fc1ccc(cc1)C1CCN(CCCNC(=O)C2C=NC(=O)N[C@@H]2c2ccc(F)c(F)c2)CC1 |c:19|
Show InChI InChI=1S/C25H27F3N4O2/c26-19-5-2-16(3-6-19)17-8-12-32(13-9-17)11-1-10-29-24(33)20-15-30-25(34)31-23(20)18-4-7-21(27)22(28)14-18/h2-7,14-15,17,20,23H,1,8-13H2,(H,29,33)(H,31,34)/t20?,23-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245650
PNG
(CHEMBL4062896)
Show SMILES COCC1=C([C@H](NCN1)c1ccc(F)cc1)C(=O)NCCCN1CCC(CC1)(C#N)c1ccc(F)cc1 |r,t:3|
Show InChI InChI=1S/C28H33F2N5O2/c1-37-17-24-25(26(34-19-33-24)20-3-7-22(29)8-4-20)27(36)32-13-2-14-35-15-11-28(18-31,12-16-35)21-5-9-23(30)10-6-21/h3-10,26,33-34H,2,11-17,19H2,1H3,(H,32,36)/t26-/m1/s1
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0.170n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50245652
PNG
(CHEMBL4081581)
Show SMILES CN1C(=O)N[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)c(F)c2)=C1C)c1ccc(F)c(F)c1 |r,c:28|
Show InChI InChI=1S/C27H30F4N4O2/c1-16-24(25(33-27(37)34(16)2)19-5-7-21(29)23(31)15-19)26(36)32-10-3-11-35-12-8-17(9-13-35)18-4-6-20(28)22(30)14-18/h4-7,14-15,17,25H,3,8-13H2,1-2H3,(H,32,36)(H,33,37)/t25-/m1/s1
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0.180n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090043
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C27H31F3N4O3/c1-37-16-23-24(25(33-27(36)32-23)19-5-8-21(29)22(30)15-19)26(35)31-11-2-12-34-13-9-18(10-14-34)17-3-6-20(28)7-4-17/h3-8,15,18,24-25H,2,9-14,16H2,1H3,(H,31,35)(H,33,36)/t24?,25-/m1/s1
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0.240n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090013
PNG
(4-(3,4-Difluoro-phenyl)-6-methoxymethyl-2-oxo-1,2,...)
Show SMILES COCC1=NC(=O)N[C@@H](C1C(=O)NCCCN1CCC(CC1)c1ccccn1)c1ccc(F)c(F)c1 |t:3|
Show InChI InChI=1S/C26H31F2N5O3/c1-36-16-22-23(24(32-26(35)31-22)18-6-7-19(27)20(28)15-18)25(34)30-11-4-12-33-13-8-17(9-14-33)21-5-2-3-10-29-21/h2-3,5-7,10,15,17,23-24H,4,8-9,11-14,16H2,1H3,(H,30,34)(H,32,35)/t23?,24-/m1/s1
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0.450n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090041
PNG
(6-(3,4-Difluoro-phenyl)-5-{3-[4-(4-fluoro-phenyl)-...)
Show SMILES COC(=O)N1[C@@H](C(C(=O)NCCCN2CCC(CC2)c2ccc(F)cc2)=C(C)N(C)C1=O)c1ccc(F)c(F)c1 |t:27|
Show InChI InChI=1S/C29H33F3N4O4/c1-18-25(26(21-7-10-23(31)24(32)17-21)36(29(39)40-3)28(38)34(18)2)27(37)33-13-4-14-35-15-11-20(12-16-35)19-5-8-22(30)9-6-19/h5-10,17,20,26H,4,11-16H2,1-3H3,(H,33,37)/t26-/m1/s1
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0.75n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Alpha-1A adrenergic receptor


(Homo sapiens (Human))
BDBM50090021
PNG
(3-Acetyl-4-(3,4-difluoro-phenyl)-1,6-dimethyl-2-ox...)
Show SMILES CN1C(C)=C([C@H](N(C(C)=O)C1=O)c1ccc(F)c(F)c1)C(=O)NCCCN1CCC(CC1)c1ccc(F)cc1 |c:3|
Show InChI InChI=1S/C29H33F3N4O3/c1-18-26(27(22-7-10-24(31)25(32)17-22)36(19(2)37)29(39)34(18)3)28(38)33-13-4-14-35-15-11-21(12-16-35)20-5-8-23(30)9-6-20/h5-10,17,21,27H,4,11-16H2,1-3H3,(H,33,38)/t27-/m1/s1
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2.20n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [125I]L-762,459 from recombinant human alpha1a adrenergic receptor expressed in mammalian cells measured after 1 hr


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
Melanin-concentrating hormone receptor 1


(Homo sapiens (Human))
BDBM50245651
PNG
(CHEMBL4071004)
Show SMILES COCC1=C([C@@H](N(C(=O)NCCCN2CCC(CC2)c2cccc(CC(C)=O)c2)C(=O)N1)c1ccc(F)c(F)c1)C(=O)OC |r,t:3|
Show InChI InChI=1S/C32H38F2N4O6/c1-20(39)16-21-6-4-7-23(17-21)22-10-14-37(15-11-22)13-5-12-35-31(41)38-29(24-8-9-25(33)26(34)18-24)28(30(40)44-3)27(19-43-2)36-32(38)42/h4,6-9,17-18,22,29H,5,10-16,19H2,1-3H3,(H,35,41)(H,36,42)/t29-/m0/s1
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15n/an/an/an/an/an/an/an/a



Indo-Soviet Friendship College of Pharmacy (ISFCP)

Curated by ChEMBL


Assay Description
Displacement of [3H]SNAP-7941 from recombinant human MCHR1 expressed in African green monkey COS7 cell membranes


Eur J Med Chem 132: 108-134 (2017)


Article DOI: 10.1016/j.ejmech.2017.03.025
BindingDB Entry DOI: 10.7270/Q2X350V4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50091438
PNG
((E)-3-(3,4-Dichloro-phenyl)-N-{5-[4-(5-hydroxy-1H-...)
Show SMILES Oc1ccc2[nH]cc(C3CCN(CCCCCNC(=O)\C=C\c4ccc(Cl)c(Cl)c4)CC3)c2c1
Show InChI InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
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50n/an/an/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Binding affinity of the compound at C-C chemokine receptor type 2 was determined


J Med Chem 46: 4070-86 (2003)


Article DOI: 10.1021/jm030862l
BindingDB Entry DOI: 10.7270/Q20C4V42
More data for this
Ligand-Target Pair
Reverse transcriptase/RNaseH


(Human immunodeficiency virus 1)
BDBM50610496
PNG
(CHEMBL441158)
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n/an/a 0.130n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.251n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Binding affinity to full-length BRD4 short isoform (unknown origin) by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1/2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.398n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 0.631n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain and PHD finger-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF3 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 7


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<1.30n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD7 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 3


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD3 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 4


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD4 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Bromodomain-containing protein 2


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRD2 bromodomain 2 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Peregrin


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a<4n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of human BRPF1 by BROMOscan assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50615534
PNG
(CHEMBL5271686)
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n/an/a 11n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50335054
PNG
(2-Amino-4-[2-(5-phosphono)furanyl]-5-ethoxycarbony...)
Show SMILES CCOC(=O)c1sc(N)nc1-c1ccc(o1)P(O)(O)=O
Show InChI InChI=1S/C10H11N2O6PS/c1-2-17-9(13)8-7(12-10(11)20-8)5-3-4-6(18-5)19(14,15)16/h3-4H,2H2,1H3,(H2,11,12)(H2,14,15,16)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50293594
PNG
(5-(2-amino-5-isobutylthiazol-4-yl)furan-2-ylphosph...)
Show SMILES CC(C)Cc1sc(N)nc1-c1ccc(o1)P(O)(O)=O
Show InChI InChI=1S/C11H15N2O4PS/c1-6(2)5-8-10(13-11(12)19-8)7-3-4-9(17-7)18(14,15)16/h3-4,6H,5H2,1-2H3,(H2,12,13)(H2,14,15,16)
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n/an/a 16n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50088301
PNG
((E)-N,N-dimethyl-N-(4-(2-p-tolyl-6,7-dihydro-5H-be...)
Show SMILES Cc1ccc(cc1)-c1ccc2CCCC(=Cc2c1)C(=O)Nc1ccc(C[N+](C)(C)C2CCOCC2)cc1 |c:15|
Show InChI InChI=1S/C33H38N2O2/c1-24-7-11-27(12-8-24)28-14-13-26-5-4-6-29(22-30(26)21-28)33(36)34-31-15-9-25(10-16-31)23-35(2,3)32-17-19-37-20-18-32/h7-16,21-22,32H,4-6,17-20,23H2,1-3H3/p+1
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n/an/a 27n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against C-C chemokine receptor type 2 (antagonist activity)


J Med Chem 46: 4070-86 (2003)


Article DOI: 10.1021/jm030862l
BindingDB Entry DOI: 10.7270/Q20C4V42
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50204980
PNG
((E)-2-(5-((2-acetamidothiazol-4-yl)methyl)-4-(4-ch...)
Show SMILES CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN=Cc3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 |w:17.16|
Show InChI InChI=1S/C24H21ClN8O3S2/c1-15(34)27-23-28-19(13-37-23)11-20-29-31-24(33(20)32-22(36)17-7-9-18(25)10-8-17)38-14-21(35)30-26-12-16-5-3-2-4-6-16/h2-10,12-13H,11,14H2,1H3,(H,30,35)(H,32,36)(H,27,28,34)
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n/an/a 30n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50560999
PNG
(CHEMBL4784789)
Show SMILES CC(C)(C)C(=O)c1sc(N)nc1-c1ccc(o1)P(O)(O)=O
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n/an/a 31n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50615539
PNG
(CHEMBL5280779)
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n/an/a 32n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50204969
PNG
(2-(5-((2-benzamidothiazol-4-yl)methyl)-4-(4-chloro...)
Show SMILES NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C22H19ClN8O3S2/c23-15-8-6-14(7-9-15)20(34)30-31-17(28-29-22(31)36-12-18(32)27-24)10-16-11-35-21(25-16)26-19(33)13-4-2-1-3-5-13/h1-9,11H,10,12,24H2,(H,27,32)(H,30,34)(H,25,26,33)
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n/an/a 34n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50615530
PNG
(CHEMBL5278857)
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n/an/a 34n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50205012
PNG
((E)-N'-benzylidene-2-(5-((2-(2-chloroacetamido)thi...)
Show SMILES ClCC(=O)Nc1nc(Cc2nnc(SCC(=O)NN=Cc3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 |w:18.17|
Show InChI InChI=1S/C24H20Cl2N8O3S2/c25-11-20(35)29-23-28-18(13-38-23)10-19-30-32-24(34(19)33-22(37)16-6-8-17(26)9-7-16)39-14-21(36)31-27-12-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H,31,36)(H,33,37)(H,28,29,35)
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n/an/a 42n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50204973
PNG
(2-(5-((2-(2-chloroacetamido)thiazol-4-yl)methyl)-4...)
Show SMILES NNC(=O)CSc1nnc(Cc2csc(NC(=O)CCl)n2)n1NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C17H16Cl2N8O3S2/c18-6-13(28)22-16-21-11(7-31-16)5-12-24-25-17(32-8-14(29)23-20)27(12)26-15(30)9-1-3-10(19)4-2-9/h1-4,7H,5-6,8,20H2,(H,23,29)(H,26,30)(H,21,22,28)
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n/an/a 44n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50204959
PNG
(CHEMBL390918 | N-{4-[(4-amino-5-sulfanyl-4H-1,2,4-...)
Show SMILES CC(=O)Nc1nc(Cc2n[nH]c(=S)n2N)cs1
Show InChI InChI=1S/C8H10N6OS2/c1-4(15)10-7-11-5(3-17-7)2-6-12-13-8(16)14(6)9/h3H,2,9H2,1H3,(H,13,16)(H,10,11,15)
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n/an/a 48n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1/G1/S-specific cyclin-E2


(Homo sapiens (Human))
BDBM50204959
PNG
(CHEMBL390918 | N-{4-[(4-amino-5-sulfanyl-4H-1,2,4-...)
Show SMILES CC(=O)Nc1nc(Cc2n[nH]c(=S)n2N)cs1
Show InChI InChI=1S/C8H10N6OS2/c1-4(15)10-7-11-5(3-17-7)2-6-12-13-8(16)14(6)9/h3H,2,9H2,1H3,(H,13,16)(H,10,11,15)
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n/an/a 50n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk2/cyclin E by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Bromodomain testis-specific protein


(Homo sapiens (Human))
BDBM50028142
PNG
(CHEMBL2177300)
Show SMILES C[C@H]1C[C@@H](Nc2ccc(Cl)cc2)c2cc(ccc2N1C(C)=O)-c1ccc(cc1)C(O)=O |r|
Show InChI InChI=1S/C25H23ClN2O3/c1-15-13-23(27-21-10-8-20(26)9-11-21)22-14-19(7-12-24(22)28(15)16(2)29)17-3-5-18(6-4-17)25(30)31/h3-12,14-15,23,27H,13H2,1-2H3,(H,30,31)/t15-,23+/m0/s1
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline R&D

Curated by ChEMBL


Assay Description
Inhibition of BRDT (unknown origin) by TR-FRET assay


J Med Chem 57: 8111-31 (2014)


Article DOI: 10.1021/jm5010539
BindingDB Entry DOI: 10.7270/Q23R0VGR
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2/G1/S-specific cyclin-E1/G1/S-specific cyclin-E2


(Homo sapiens (Human))
BDBM50205012
PNG
((E)-N'-benzylidene-2-(5-((2-(2-chloroacetamido)thi...)
Show SMILES ClCC(=O)Nc1nc(Cc2nnc(SCC(=O)NN=Cc3ccccc3)n2NC(=O)c2ccc(Cl)cc2)cs1 |w:18.17|
Show InChI InChI=1S/C24H20Cl2N8O3S2/c25-11-20(35)29-23-28-18(13-38-23)10-19-30-32-24(34(19)33-22(37)16-6-8-17(26)9-7-16)39-14-21(36)31-27-12-15-4-2-1-3-5-15/h1-9,12-13H,10-11,14H2,(H,31,36)(H,33,37)(H,28,29,35)
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n/an/a 51n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk2/cyclin E by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50133112
PNG
((R)-N-(2-(1-(2,4-dimethylbenzyl)pyrrolidin-3-ylami...)
Show SMILES Cc1ccc(CN2CC[C@H](C2)NC(=O)CNC(=O)c2cccc(c2)C(F)(F)F)c(C)c1
Show InChI InChI=1S/C23H26F3N3O2/c1-15-6-7-18(16(2)10-15)13-29-9-8-20(14-29)28-21(30)12-27-22(31)17-4-3-5-19(11-17)23(24,25)26/h3-7,10-11,20H,8-9,12-14H2,1-2H3,(H,27,31)(H,28,30)/t20-/m1/s1
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n/an/a 54n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against C-C chemokine receptor type 2 (antagonist activity)


J Med Chem 46: 4070-86 (2003)


Article DOI: 10.1021/jm030862l
BindingDB Entry DOI: 10.7270/Q20C4V42
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50615531
PNG
(CHEMBL5272081)
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TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50205002
PNG
(CHEMBL399828 | N-(3-((2-acetamidothiazol-4-yl)meth...)
Show SMILES CC(=O)Nc1nc(Cc2nnc(SCC#N)n2NC(=O)c2ccc(Cl)cc2)cs1
Show InChI InChI=1S/C17H14ClN7O2S2/c1-10(26)20-16-21-13(9-29-16)8-14-22-23-17(28-7-6-19)25(14)24-15(27)11-2-4-12(18)5-3-11/h2-5,9H,7-8H2,1H3,(H,24,27)(H,20,21,26)
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n/an/a 62n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50205055
PNG
(3-{4-[4-(4-chloro-benzoylamino)-5-hydrazinocarbony...)
Show SMILES NNC(=O)CSc1nnc(Cc2csc(NCCC(O)=O)n2)n1NC(=O)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H19ClN8O4S2/c19-11-3-1-10(2-4-11)16(31)26-27-13(24-25-18(27)33-9-14(28)23-20)7-12-8-32-17(22-12)21-6-5-15(29)30/h1-4,8H,5-7,9,20H2,(H,21,22)(H,23,28)(H,26,31)(H,29,30)
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n/an/a 64n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50205021
PNG
(CHEMBL437560 | N-[3-(2-benzoylamino-thiazol-4-ylme...)
Show SMILES Clc1ccc(cc1)C(=O)Nn1c(Cc2csc(NC(=O)c3ccccc3)n2)nnc1SCC#N
Show InChI InChI=1S/C22H16ClN7O2S2/c23-16-8-6-15(7-9-16)20(32)29-30-18(27-28-22(30)33-11-10-24)12-17-13-34-21(25-17)26-19(31)14-4-2-1-3-5-14/h1-9,13H,11-12H2,(H,29,32)(H,25,26,31)
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n/an/a 64n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50204957
PNG
(2-(5-((2-acetamidothiazol-4-yl)methyl)-4-(4-chloro...)
Show SMILES CC(=O)Nc1nc(Cc2nnc(SCC(=O)NN)n2NC(=O)c2ccc(Cl)cc2)cs1
Show InChI InChI=1S/C17H17ClN8O3S2/c1-9(27)20-16-21-12(7-30-16)6-13-23-24-17(31-8-14(28)22-19)26(13)25-15(29)10-2-4-11(18)5-3-10/h2-5,7H,6,8,19H2,1H3,(H,22,28)(H,25,29)(H,20,21,27)
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n/an/a 72n/an/an/an/an/an/a



Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
C-C chemokine receptor type 2


(Homo sapiens (Human))
BDBM50133111
PNG
(6-methyl-1'-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)...)
Show SMILES Cc1oc(nc1CCN1CCC2(CC1)OC(=O)Nc1ccc(C)cc21)-c1ccccc1
Show InChI InChI=1S/C25H27N3O3/c1-17-8-9-22-20(16-17)25(31-24(29)27-22)11-14-28(15-12-25)13-10-21-18(2)30-23(26-21)19-6-4-3-5-7-19/h3-9,16H,10-15H2,1-2H3,(H,27,29)
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n/an/a 89n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against C-C chemokine receptor type 2 (antagonist activity)


J Med Chem 46: 4070-86 (2003)


Article DOI: 10.1021/jm030862l
BindingDB Entry DOI: 10.7270/Q20C4V42
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50303854
PNG
(5-(4-amino-7-ethyl-5-fluoro-1-isobutyl-1H-benzo[d]...)
Show SMILES CCc1cc(F)c(N)c2nc(-c3ccc(o3)P(O)(O)=O)n(CC(C)C)c12
Show InChI InChI=1S/C17H21FN3O4P/c1-4-10-7-11(18)14(19)15-16(10)21(8-9(2)3)17(20-15)12-5-6-13(25-12)26(22,23)24/h5-7,9H,4,8,19H2,1-3H3,(H2,22,23,24)
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n/an/a 90n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50101435
PNG
(CHEMBL3393956)
Show SMILES CCc1cc([N+]([O-])=O)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1
Show InChI InChI=1S/C14H14N2O6/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)15-12(9)10(6-7)16(21)22/h5-6,15H,2-4H2,1H3,(H,17,18)(H,19,20)
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n/an/a 100n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Fructose-1,6-bisphosphatase 1


(Homo sapiens (Human))
BDBM50615533
PNG
(CHEMBL5277487)
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n/an/a 140n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 5 activator 1


(Homo sapiens (Human))
BDBM50205023
PNG
(3-{4-[5-[5-[2-(2-carboxy-ethylamino)-thiazol-4-ylm...)
Show SMILES OC(=O)CCNc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NCCC(O)=O)n4)n3NC(=O)c3ccc(Cl)cc3)n2NC(=O)c2ccc(Cl)cc2)cs1
Show InChI InChI=1S/C33H30Cl2N12O6S4/c34-20-5-1-18(2-6-20)28(52)44-46-24(13-22-15-54-30(38-22)36-11-9-26(48)49)40-42-32(46)56-17-57-33-43-41-25(14-23-16-55-31(39-23)37-12-10-27(50)51)47(33)45-29(53)19-3-7-21(35)8-4-19/h1-8,15-16H,9-14,17H2,(H,36,38)(H,37,39)(H,44,52)(H,45,53)(H,48,49)(H,50,51)
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Dr. Reddys Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cdk5/p25 by SPA


Bioorg Med Chem 15: 2601-10 (2007)


Article DOI: 10.1016/j.bmc.2007.01.043
BindingDB Entry DOI: 10.7270/Q25B025P
More data for this
Ligand-Target Pair
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