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Compile Data Set for Download or QSAR

Found 820 hits with Last Name = 'zerwes' and Initial = 'hg'   
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
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291333
PNG
((R)-7-(4-Carbamimidoyl-benzoylamino)-3-(2-naphthal...)
Show SMILES NC(=N)c1ccc(cc1)C(=O)NCCCC[C@H](CC(O)=O)NC(=O)Cc1cccc2ccccc12
Show InChI InChI=1S/C27H30N4O4/c28-26(29)19-11-13-20(14-12-19)27(35)30-15-4-3-9-22(17-25(33)34)31-24(32)16-21-8-5-7-18-6-1-2-10-23(18)21/h1-2,5-8,10-14,22H,3-4,9,15-17H2,(H3,28,29)(H,30,35)(H,31,32)(H,33,34)/t22-/m1/s1
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n/an/a 0.360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to GPllb/IIIa receptor


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291335
PNG
((R)-7-(4-Carbamimidoyl-benzoylamino)-3-[3-(4-metho...)
Show SMILES COc1ccc(CCC(=O)N[C@H](CCCCNC(=O)c2ccc(cc2)C(N)=N)CC(O)=O)cc1
Show InChI InChI=1S/C25H32N4O5/c1-34-21-12-5-17(6-13-21)7-14-22(30)29-20(16-23(31)32)4-2-3-15-28-25(33)19-10-8-18(9-11-19)24(26)27/h5-6,8-13,20H,2-4,7,14-16H2,1H3,(H3,26,27)(H,28,33)(H,29,30)(H,31,32)/t20-/m1/s1
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n/an/a 0.360n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291336
PNG
((S)-3-(3-Adamantan-1-yl-propionylamino)-6-[2-(4-ca...)
Show SMILES NC(=N)c1ccc(CC(=O)NCCC[C@@H](CC(O)=O)NC(=O)CCC23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1 |TLB:23:24:27:30.31.29,THB:23:24:26.31.27:29,32:24:27:30.31.29,25:24:26.31.27:29,25:26:24.32.33:29|
Show InChI InChI=1S/C28H40N4O4/c29-27(30)22-5-3-18(4-6-22)13-25(34)31-9-1-2-23(14-26(35)36)32-24(33)7-8-28-15-19-10-20(16-28)12-21(11-19)17-28/h3-6,19-21,23H,1-2,7-17H2,(H3,29,30)(H,31,34)(H,32,33)(H,35,36)/t19-,20+,21-,23-,28?/m0/s1
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n/an/a 0.370n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234732
PNG
((2,6-dimethylphenyl)(4-methyl-4-(4-(phenyl(pyridin...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H38N4O/c1-24-9-7-10-25(2)29(24)30(36)33-21-16-31(3,17-22-33)34-19-14-27(15-20-34)35(26-11-5-4-6-12-26)28-13-8-18-32-23-28/h4-13,18,23,27H,14-17,19-22H2,1-3H3
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n/an/a 0.5n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104934
PNG
(CHEMBL292625 | [4-(4-Bromo-phenylamino)-4'-methyl-...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)Nc1ccc(Br)cc1
Show InChI InChI=1S/C26H34BrN3O/c1-19-5-4-6-20(2)24(19)25(31)29-17-13-26(3,14-18-29)30-15-11-23(12-16-30)28-22-9-7-21(27)8-10-22/h4-10,23,28H,11-18H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against monkey C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291340
PNG
((R)-7-(4-Carbamimidoyl-benzoylamino)-3-(3-methyl-b...)
Show SMILES CC(C)CC(=O)N[C@H](CCCCNC(=O)c1ccc(cc1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C20H30N4O4/c1-13(2)11-17(25)24-16(12-18(26)27)5-3-4-10-23-20(28)15-8-6-14(7-9-15)19(21)22/h6-9,13,16H,3-5,10-12H2,1-2H3,(H3,21,22)(H,23,28)(H,24,25)(H,26,27)/t16-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143734
PNG
(3-({[1'-(2,4-Dimethyl-1-oxy-pyridine-3-carbonyl)-4...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(Cc1cccc(c1)C#N)c1ccccc1
Show InChI InChI=1S/C33H39N5O2/c1-25-12-19-38(40)26(2)31(25)32(39)35-20-15-33(3,16-21-35)36-17-13-30(14-18-36)37(29-10-5-4-6-11-29)24-28-9-7-8-27(22-28)23-34/h4-12,19,22,30H,13-18,20-21,24H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143734
PNG
(3-({[1'-(2,4-Dimethyl-1-oxy-pyridine-3-carbonyl)-4...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(Cc1cccc(c1)C#N)c1ccccc1
Show InChI InChI=1S/C33H39N5O2/c1-25-12-19-38(40)26(2)31(25)32(39)35-20-15-33(3,16-21-35)36-17-13-30(14-18-36)37(29-10-5-4-6-11-29)24-28-9-7-8-27(22-28)23-34/h4-12,19,22,30H,13-18,20-21,24H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against human C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)
BDBM50143736
PNG
((2,6-Dimethyl-phenyl)-(4-diphenylamino-4'-methyl-[...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H39N3O/c1-25-11-10-12-26(2)30(25)31(36)33-23-19-32(3,20-24-33)34-21-17-29(18-22-34)35(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,29H,17-24H2,1-3H3
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n/an/a 0.700n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143736
PNG
((2,6-Dimethyl-phenyl)-(4-diphenylamino-4'-methyl-[...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C32H39N3O/c1-25-11-10-12-26(2)30(25)31(36)33-23-19-32(3,20-24-33)34-21-17-29(18-22-34)35(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,29H,17-24H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against monkey C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143762
PNG
((2,6-Dimethyl-phenyl)-[4'-methyl-4-(4-trifluoromet...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against human C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)
BDBM50234728
PNG
((2,4-dimethylpyridin-3-yl)(4-methyl-4-(4-(phenyl(p...)
Show SMILES Cc1ccnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C30H37N5O/c1-23-11-17-32-24(2)28(23)29(36)33-20-14-30(3,15-21-33)34-18-12-26(13-19-34)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16-17,22,26H,12-15,18-21H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234726
PNG
((3,5-dichloropyridin-4-yl)(4-methyl-4-(4-(phenyl(p...)
Show SMILES CC1(CCN(CC1)C(=O)c1c(Cl)cncc1Cl)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C28H31Cl2N5O/c1-28(11-16-33(17-12-28)27(36)26-24(29)19-32-20-25(26)30)34-14-9-22(10-15-34)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234728
PNG
((2,4-dimethylpyridin-3-yl)(4-methyl-4-(4-(phenyl(p...)
Show SMILES Cc1ccnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C30H37N5O/c1-23-11-17-32-24(2)28(23)29(36)33-20-14-30(3,15-21-33)34-18-12-26(13-19-34)35(25-8-5-4-6-9-25)27-10-7-16-31-22-27/h4-11,16-17,22,26H,12-15,18-21H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa B kinase alpha subunit


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa B kinase alpha subunit


(Homo sapiens (Human))
BDBM50175700
PNG
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-...)
Show SMILES COc1cc(Nc2nccc(n2)-c2cc3ccccc3s2)ccc1C(=O)N1CCC(CC1)N1CCCC1
Show InChI InChI=1S/C29H31N5O2S/c1-36-25-19-21(8-9-23(25)28(35)34-16-11-22(12-17-34)33-14-4-5-15-33)31-29-30-13-10-24(32-29)27-18-20-6-2-3-7-26(20)37-27/h2-3,6-10,13,18-19,22H,4-5,11-12,14-17H2,1H3,(H,30,31,32)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175704
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)
Show SMILES CC(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C24H24N4OS/c1-16(2)11-13-25-23(29)17-7-9-19(10-8-17)27-24-26-14-12-20(28-24)22-15-18-5-3-4-6-21(18)30-22/h3-10,12,14-16H,11,13H2,1-2H3,(H,25,29)(H,26,27,28)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50013170
PNG
(CHEMBL3262622)
Show SMILES Cn1cc2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4cc[nH]c(=O)c34)cccc2n1 |r|
Show InChI InChI=1S/C21H23N7O2/c1-28-10-13-15(3-2-4-16(13)27-28)25-20-19-12(5-7-23-21(19)29)9-18(26-20)24-17-6-8-30-11-14(17)22/h2-5,7,9-10,14,17H,6,8,11,22H2,1H3,(H,23,29)(H2,24,25,26)/t14-,17+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay


Bioorg Med Chem Lett 24: 2278-82 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.075
BindingDB Entry DOI: 10.7270/Q2PN976C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50013169
PNG
(CHEMBL3262620)
Show SMILES Cc1c[nH]c2c(Nc3nc(N[C@@H]4CCOC[C@@H]4N)cc4nc[nH]c(=O)c34)cccc12 |r|
Show InChI InChI=1S/C21H23N7O2/c1-11-8-23-19-12(11)3-2-4-15(19)27-20-18-16(24-10-25-21(18)29)7-17(28-20)26-14-5-6-30-9-13(14)22/h2-4,7-8,10,13-14,23H,5-6,9,22H2,1H3,(H,24,25,29)(H2,26,27,28)/t13-,14+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay


Bioorg Med Chem Lett 24: 2278-82 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.075
BindingDB Entry DOI: 10.7270/Q2PN976C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50013165
PNG
(CHEMBL3262616)
Show SMILES N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3[nH]ccc23)n1 |r|
Show InChI InChI=1S/C21H23N7O/c22-13-4-1-2-5-16(13)26-18-10-17-19(21(29)25-11-24-17)20(28-18)27-15-7-3-6-14-12(15)8-9-23-14/h3,6-11,13,16,23H,1-2,4-5,22H2,(H,24,25,29)(H2,26,27,28)/t13-,16+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product formation after 60 mins incubation by microfluidic mobility shift assay


Bioorg Med Chem Lett 24: 2278-82 (2014)


Article DOI: 10.1016/j.bmcl.2014.03.075
BindingDB Entry DOI: 10.7270/Q2PN976C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143756
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-diphenylamino-4'-...)
Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H37N5O/c1-23-28(24(2)32-22-31-23)29(36)33-20-16-30(3,17-21-33)34-18-14-27(15-19-34)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against human C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175691
PNG
(2-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccccc1Nc1nccc(n1)-c1cc2ccccc2s1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-6-2-3-7-14(13)21-19-20-10-9-15(22-19)17-11-12-5-1-4-8-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a>1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175688
PNG
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)
Show SMILES O=C(N1CCC(CC1)N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C28H29N5OS/c34-27(33-17-12-23(13-18-33)32-15-3-4-16-32)20-7-9-22(10-8-20)30-28-29-14-11-24(31-28)26-19-21-5-1-2-6-25(21)35-26/h1-2,5-11,14,19,23H,3-4,12-13,15-18H2,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175702
PNG
(3-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1cccc(Nc2nccc(n2)-c2cc3ccccc3s2)c1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)13-5-3-6-14(10-13)21-19-20-9-8-15(22-19)17-11-12-4-1-2-7-16(12)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175696
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)be...)
Show SMILES OC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C19H13N3O2S/c23-18(24)12-5-7-14(8-6-12)21-19-20-10-9-15(22-19)17-11-13-3-1-2-4-16(13)25-17/h1-11H,(H,23,24)(H,20,21,22)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated IkappaBalpha degradation


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of nuclear factor kappa B kinase alpha subunit


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK1


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175695
PNG
((4-(4-(5-(3-methoxypropyl)thiophen-2-yl)pyrimidin-...)
Show SMILES COCCCc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C28H35N5O2S/c1-35-20-4-5-24-10-11-26(36-24)25-12-15-29-28(31-25)30-22-8-6-21(7-9-22)27(34)33-18-13-23(14-19-33)32-16-2-3-17-32/h6-12,15,23H,2-5,13-14,16-20H2,1H3,(H,29,30,31)
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50076190
PNG
(CHEMBL3416023)
Show SMILES N[C@H]1CCCC[C@H]1Nc1cnc(C(N)=O)c(Nc2cccc(c2)-n2nccn2)n1 |r|
Show InChI InChI=1/C19H23N9O/c20-14-6-1-2-7-15(14)26-16-11-22-17(18(21)29)19(27-16)25-12-4-3-5-13(10-12)28-23-8-9-24-28/h3-5,8-11,14-15H,1-2,6-7,20H2,(H2,21,29)(H2,25,26,27)/t14-,15+/s2
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay


J Med Chem 58: 1950-63 (2015)


Article DOI: 10.1021/jm5018863
BindingDB Entry DOI: 10.7270/Q2G44S0C
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50076187
PNG
(CHEMBL3416027 | US9290481, 1.4)
Show SMILES N[C@H]1CCCC[C@H]1Nc1nnc(C(N)=O)c(Nc2cccc3[nH]ccc23)n1 |r|
Show InChI InChI=1/C18H22N8O/c19-11-4-1-2-5-14(11)23-18-24-17(15(16(20)27)25-26-18)22-13-7-3-6-12-10(13)8-9-21-12/h3,6-9,11,14,21H,1-2,4-5,19H2,(H2,20,27)(H2,22,23,24,26)/t11-,14+/s2
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of Syk (unknown origin) using 5-Fluo-Ahx-GAPDYENLQELNKK-Amide as substrate after 60 mins by microfluidic mobility shift assay


J Med Chem 58: 1950-63 (2015)


Article DOI: 10.1021/jm5018863
BindingDB Entry DOI: 10.7270/Q2G44S0C
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234725
PNG
((3,5-dichloro-1-oxy-pyridin-4-yl)-[4'-methyl-4-(ph...)
Show SMILES CC1(CCN(CC1)C(=O)c1c(Cl)c[n+]([O-])cc1Cl)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C28H31Cl2N5O2/c1-28(11-16-32(17-12-28)27(36)26-24(29)19-34(37)20-25(26)30)33-14-9-22(10-15-33)35(21-6-3-2-4-7-21)23-8-5-13-31-18-23/h2-8,13,18-20,22H,9-12,14-17H2,1H3
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n/an/a 1n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291334
PNG
((R)-7-(4-Carbamimidoyl-benzoylamino)-3-[2-(4-metho...)
Show SMILES COc1ccc(CCS(=O)(=O)N[C@H](CCCCNC(=O)c2ccc(cc2)C(N)=N)CC(O)=O)cc1
Show InChI InChI=1S/C24H32N4O6S/c1-34-21-11-5-17(6-12-21)13-15-35(32,33)28-20(16-22(29)30)4-2-3-14-27-24(31)19-9-7-18(8-10-19)23(25)26/h5-12,20,28H,2-4,13-16H2,1H3,(H3,25,26)(H,27,31)(H,29,30)/t20-/m1/s1
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TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143756
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-diphenylamino-4'-...)
Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C30H37N5O/c1-23-28(24(2)32-22-31-23)29(36)33-20-16-30(3,17-21-33)34-18-14-27(15-19-34)35(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,22,27H,14-21H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Macaca fascicularis)
BDBM50234732
PNG
((2,6-dimethylphenyl)(4-methyl-4-(4-(phenyl(pyridin...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C31H38N4O/c1-24-9-7-10-25(2)29(24)30(36)33-21-16-31(3,17-22-33)34-19-14-27(15-20-34)35(26-11-5-4-6-12-26)28-13-8-18-32-23-28/h4-13,18,23,27H,14-17,19-22H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291337
PNG
((S)-6-[2-(4-Carbamimidoyl-phenyl)-acetylamino]-3-[...)
Show SMILES COc1ccc(CCC(=O)N[C@@H](CCCNC(=O)Cc2ccc(cc2)C(N)=N)CC(O)=O)cc1
Show InChI InChI=1S/C25H32N4O5/c1-34-21-11-6-17(7-12-21)8-13-22(30)29-20(16-24(32)33)3-2-14-28-23(31)15-18-4-9-19(10-5-18)25(26)27/h4-7,9-12,20H,2-3,8,13-16H2,1H3,(H3,26,27)(H,28,31)(H,29,30)(H,32,33)/t20-/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143757
PNG
((2,4-Dimethyl-pyridin-3-yl)-(4-diphenylamino-4'-me...)
Show SMILES Cc1ccnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against monkey C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-X-C chemokine receptor type 4 (CXCR4)


(Homo sapiens (Human))
BDBM50247128
PNG
((6,6-dimethyl-5,6-dihydroimidazo[2,1-b][1,3]thiazo...)
Show SMILES CC1(C)CN2C(CS\C(NC3CCCCC3)=N/C3CCCCC3)=CSC2=N1 |c:24,28|
Show InChI InChI=1S/C21H34N4S2/c1-21(2)15-25-18(14-27-20(25)24-21)13-26-19(22-16-9-5-3-6-10-16)23-17-11-7-4-8-12-17/h14,16-17H,3-13,15H2,1-2H3,(H,22,23)
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Activity at CXCR4 in human CEM cells assessed as inhibition of CXCL12-induced calcium mobilization


J Med Chem 51: 7915-20 (2008)


Article DOI: 10.1021/jm801065q
BindingDB Entry DOI: 10.7270/Q2JD4WNH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
C-C chemokine receptor type 5


(Macaca fascicularis)
BDBM50143757
PNG
((2,4-Dimethyl-pyridin-3-yl)-(4-diphenylamino-4'-me...)
Show SMILES Cc1ccnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C31H38N4O/c1-24-14-19-32-25(2)29(24)30(36)33-22-17-31(3,18-23-33)34-20-15-28(16-21-34)35(26-10-6-4-7-11-26)27-12-8-5-9-13-27/h4-14,19,28H,15-18,20-23H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of radiolabeled MIP-1alpha from cynomolgus monkey CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143762
PNG
((2,6-Dimethyl-phenyl)-[4'-methyl-4-(4-trifluoromet...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)Nc1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3
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n/an/a 1.10n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against monkey C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234730
PNG
((4-methyl-4-(4-(phenyl(pyridin-3-yl)amino)piperidi...)
Show SMILES CC1(CCN(CC1)C(=O)c1cccc2ccccc12)N1CCC(CC1)N(c1ccccc1)c1cccnc1
Show InChI InChI=1S/C33H36N4O/c1-33(18-23-35(24-19-33)32(38)31-15-7-10-26-9-5-6-14-30(26)31)36-21-16-28(17-22-36)37(27-11-3-2-4-12-27)29-13-8-20-34-25-29/h2-15,20,25,28H,16-19,21-24H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143740
PNG
((4-(4-(benzyl(phenyl)amino)piperidin-1-yl)-4-methy...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3
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n/an/a 1.40n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Antagonistic activity against human C-C chemokine receptor type 5.


J Med Chem 47: 1939-55 (2004)


Article DOI: 10.1021/jm031046g
BindingDB Entry DOI: 10.7270/Q2V12478
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50143740
PNG
((4-(4-(benzyl(phenyl)amino)piperidin-1-yl)-4-methy...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(Cc1ccccc1)c1ccccc1
Show InChI InChI=1S/C33H41N3O/c1-26-11-10-12-27(2)31(26)32(37)34-23-19-33(3,20-24-34)35-21-17-30(18-22-35)36(29-15-8-5-9-16-29)25-28-13-6-4-7-14-28/h4-16,30H,17-25H2,1-3H3
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
Integrin alpha-IIb/beta-3


(Homo sapiens (Human))
BDBM50291339
PNG
((S)-6-[2-(4-Carbamimidoyl-phenyl)-acetylamino]-3-(...)
Show SMILES CC(C)CC(=O)N[C@@H](CCCNC(=O)Cc1ccc(cc1)C(N)=N)CC(O)=O
Show InChI InChI=1S/C20H30N4O4/c1-13(2)10-18(26)24-16(12-19(27)28)4-3-9-23-17(25)11-14-5-7-15(8-6-14)20(21)22/h5-8,13,16H,3-4,9-12H2,1-2H3,(H3,21,22)(H,23,25)(H,24,26)(H,27,28)/t16-/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of fibrinogen binding to immobilized human glycoprotein alpha IIb beta3 integrin


Bioorg Med Chem Lett 7: 727-732 (1997)


Article DOI: 10.1016/S0960-894X(97)00095-4
BindingDB Entry DOI: 10.7270/Q2KK9BSM
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234727
PNG
(2,4-dimethyl-1-oxy-pyridin-3-yl)-{4'-methyl-4-[(2-...)
Show SMILES Cc1nc(CN(C2CCN(CC2)C2(C)CCN(CC2)C(=O)c2c(C)cc[n+]([O-])c2C)c2ccccc2)cs1
Show InChI InChI=1S/C30H39N5O2S/c1-22-10-17-35(37)23(2)28(22)29(36)32-18-13-30(4,14-19-32)33-15-11-27(12-16-33)34(26-8-6-5-7-9-26)20-25-21-38-24(3)31-25/h5-10,17,21,27H,11-16,18-20H2,1-4H3
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n/an/a 1.70n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50234729
PNG
((2,4-dimethyl-1-oxy-pyridin-3-yl)-[4'-methyl-4-(ph...)
Show SMILES Cc1cc[n+]([O-])c(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N(c1ccccc1)c1ccccn1
Show InChI InChI=1S/C30H37N5O2/c1-23-12-20-34(37)24(2)28(23)29(36)32-21-15-30(3,16-22-32)33-18-13-26(14-19-33)35(25-9-5-4-6-10-25)27-11-7-8-17-31-27/h4-12,17,20,26H,13-16,18-19,21-22H2,1-3H3
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n/an/a 1.80n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Displacement of [125I]RANTES from human CCR5 expressed in CHO cells


Bioorg Med Chem Lett 18: 2000-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.01.108
BindingDB Entry DOI: 10.7270/Q2NC6229
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175694
PNG
((4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)p...)
Show SMILES O=C(N1CCCC1)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C23H20N4OS/c28-22(27-13-3-4-14-27)16-7-9-18(10-8-16)25-23-24-12-11-19(26-23)21-15-17-5-1-2-6-20(17)29-21/h1-2,5-12,15H,3-4,13-14H2,(H,24,25,26)
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n/an/a 2n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of TNF-alpha-stimulated expression of VCAM1 in HUVEC cells


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (Human))
BDBM50175685
PNG
(4-(4-(benzo[b]thiophen-2-yl)pyrimidin-2-ylamino)-N...)
Show SMILES CN(C)CCNC(=O)c1ccc(Nc2nccc(n2)-c2cc3ccccc3s2)cc1
Show InChI InChI=1S/C23H23N5OS/c1-28(2)14-13-24-22(29)16-7-9-18(10-8-16)26-23-25-12-11-19(27-23)21-15-17-5-3-4-6-20(17)30-21/h3-12,15H,13-14H2,1-2H3,(H,24,29)(H,25,26,27)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK2


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
I-kappa-B Kinase 1 (IKK-alpha)/I-kappa-B Kinase 2 (IKK-beta)/NF-kappa-B essential modulator


(Homo sapiens (Human))
BDBM50175697
PNG
((4-(4-(5-(3-amino-3-methylbut-1-ynyl)thiophen-2-yl...)
Show SMILES CC(C)(N)C#Cc1ccc(s1)-c1ccnc(Nc2ccc(cc2)C(=O)N2CCC(CC2)N2CCCC2)n1
Show InChI InChI=1S/C29H34N6OS/c1-29(2,30)15-11-24-9-10-26(37-24)25-12-16-31-28(33-25)32-22-7-5-21(6-8-22)27(36)35-19-13-23(14-20-35)34-17-3-4-18-34/h5-10,12,16,23H,3-4,13-14,17-20,30H2,1-2H3,(H,31,32,33)
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Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibitory activity against IKK complex isolated from HeLa cells


Bioorg Med Chem Lett 16: 108-12 (2005)


Article DOI: 10.1016/j.bmcl.2005.09.035
BindingDB Entry DOI: 10.7270/Q2BR8RQV
More data for this
Ligand-Target Pair
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