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Compile Data Set for Download or QSAR

Found 253 hits with Last Name = 'vaddi' and Initial = 'kg'   
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
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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490n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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950n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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2.90E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Monoamine transporters; serotonin & dopamine


(Homo sapiens (Human))
BDBM50209974
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-16-33(19(3)35)12-10-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22-,24+/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to dopamine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Sodium-dependent noradrenaline transporter


(Homo sapiens (Human))
BDBM50209974
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-16-33(19(3)35)12-10-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22-,24+/m0/s1
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7.70E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to norepinephrine transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
Sodium-dependent serotonin transporter


(Homo sapiens (Human))
BDBM50209974
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-16-33(19(3)35)12-10-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22-,24+/m0/s1
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2.90E+4n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to serotonin transporter


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50163634
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 |r|
Show InChI InChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20/h4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37)/t21-,23-,26+/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50163636
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C26H35FN4O2S/c1-17-24(18(2)32)34-26(28-17)30-25(33)29-23-8-4-3-7-21(23)16-31-13-5-6-20(15-31)14-19-9-11-22(27)12-10-19/h9-12,20-21,23H,3-8,13-16H2,1-2H3,(H2,28,29,30,33)/t20-,21-,23+/m0/s1
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n/an/a 0.0300n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209971
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1
Show InChI InChI=1S/C28H36FN3O2/c1-20(33)23-8-4-9-26(17-23)30-28(34)31-27-10-3-2-7-24(27)19-32-15-5-6-22(18-32)16-21-11-13-25(29)14-12-21/h4,8-9,11-14,17,22,24,27H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,34)/t22-,24-,27+/m0/s1
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n/an/a 0.0340n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209974
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-16-33(19(3)35)12-10-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22-,24+/m0/s1
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n/an/a 0.0680n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209972
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CNCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C25H34FN5O2S/c1-16-23(17(2)32)34-25(28-16)30-24(33)29-22-13-27-10-9-20(22)15-31-11-3-4-19(14-31)12-18-5-7-21(26)8-6-18/h5-8,19-20,22,27H,3-4,9-15H2,1-2H3,(H2,28,29,30,33)/t19-,20-,22+/m0/s1
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n/an/a 0.0750n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209989
PNG
(1-((3S,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCNC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C25H34FN5O2S/c1-16-23(17(2)32)34-25(28-16)30-24(33)29-22-9-10-27-13-20(22)15-31-11-3-4-19(14-31)12-18-5-7-21(26)8-6-18/h5-8,19-20,22,27H,3-4,9-15H2,1-2H3,(H2,28,29,30,33)/t19-,20-,22+/m0/s1
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n/an/a 0.100n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209982
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C27H37FN6O3S/c1-17-24(18(2)35)38-26(30-17)32-25(36)31-23-16-34(27(37)29-3)12-10-21(23)15-33-11-4-5-20(14-33)13-19-6-8-22(28)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H,29,37)(H2,30,31,32,36)/t20-,21-,23+/m0/s1
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n/an/a 0.600n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50163634
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 |r|
Show InChI InChI=1S/C28H36FN7O/c1-35-27(32-33-34-35)22-8-4-9-25(17-22)30-28(37)31-26-10-3-2-7-23(26)19-36-15-5-6-21(18-36)16-20-11-13-24(29)14-12-20/h4,8-9,11-14,17,21,23,26H,2-3,5-7,10,15-16,18-19H2,1H3,(H2,30,31,37)/t21-,23-,26+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210007
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C27H37FN6O3S/c1-17-24(18(2)35)38-26(30-17)32-25(36)31-23-10-12-34(27(37)29-3)16-21(23)15-33-11-4-5-20(14-33)13-19-6-8-22(28)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H,29,37)(H2,30,31,32,36)/t20-,21+,23+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210002
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCN(Cc3ccco3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C30H38FN5O3S/c1-20-28(21(2)37)40-30(32-20)34-29(38)33-27-11-13-36(19-26-6-4-14-39-26)18-24(27)17-35-12-3-5-23(16-35)15-22-7-9-25(31)10-8-22/h4,6-10,14,23-24,27H,3,5,11-13,15-19H2,1-2H3,(H2,32,33,34,38)/t23-,24+,27+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209999
PNG
(1-(5-acetyl-4-methyl-thiazol-2-yl)-3-{(3S,4S)-4-[(...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C24H31FN4O4S2/c1-15-22(16(2)30)34-24(26-15)28-23(31)27-21-14-35(32,33)13-19(21)12-29-9-3-4-18(11-29)10-17-5-7-20(25)8-6-17/h5-8,18-19,21H,3-4,9-14H2,1-2H3,(H2,26,27,28,31)/t18-,19+,21+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Antagonist activity at CCR3 assessed as eotaxin-induced chemotaxis in human eosinophils


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210009
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES COCC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C28H38FN5O4S/c1-18-26(19(2)35)39-28(30-18)32-27(37)31-24-10-12-34(25(36)17-38-3)16-22(24)15-33-11-4-5-21(14-33)13-20-6-8-23(29)9-7-20/h6-9,21-22,24H,4-5,10-17H2,1-3H3,(H2,30,31,32,37)/t21-,22+,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209988
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CCF)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C27H37F2N5O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-28)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20/h5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50163636
PNG
(1-((1R,2S)-2-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C26H35FN4O2S/c1-17-24(18(2)32)34-26(28-17)30-25(33)29-23-8-4-3-7-21(23)16-31-13-5-6-20(15-31)14-19-9-11-22(27)12-10-19/h9-12,20-21,23H,3-8,13-16H2,1-2H3,(H2,28,29,30,33)/t20-,21-,23+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204408
PNG
((3R,4R)-N-hydroxy-4-(4-((2-isopropylquinolin-4-yl)...)
Show SMILES CC(C)c1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C26H29N3O4/c1-16(2)24-14-19(20-5-3-4-6-22(20)27-24)13-17-7-9-18(10-8-17)25(30)28-23-11-12-33-15-21(23)26(31)29-32/h3-10,14,16,21,23,32H,11-13,15H2,1-2H3,(H,28,30)(H,29,31)/t21-,23+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204404
PNG
((3S,4S)-tert-butyl 3-(hydroxycarbamoyl)-4-(4-((2-m...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C(=O)OC(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C28H32N4O5/c1-17-13-20(21-7-5-6-8-23(21)29-17)14-18-9-11-19(12-10-18)25(33)30-24-16-32(15-22(24)26(34)31-36)27(35)37-28(2,3)4/h5-13,22,24,36H,14-16H2,1-4H3,(H,30,33)(H,31,34)/t22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204396
PNG
((3S,4S)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CNC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C23H24N4O3/c1-14-10-17(18-4-2-3-5-20(18)25-14)11-15-6-8-16(9-7-15)22(28)26-21-13-24-12-19(21)23(29)27-30/h2-10,19,21,24,30H,11-13H2,1H3,(H,26,28)(H,27,29)/t19-,21+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210006
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2COCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C25H33FN4O3S/c1-16-23(17(2)31)34-25(27-16)29-24(32)28-22-15-33-11-9-20(22)14-30-10-3-4-19(13-30)12-18-5-7-21(26)8-6-18/h5-8,19-20,22H,3-4,9-15H2,1-2H3,(H2,27,28,29,32)/t19-,20-,22+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204392
PNG
((3R,4R)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C24H25N3O4/c1-15-12-18(19-4-2-3-5-21(19)25-15)13-16-6-8-17(9-7-16)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,12,20,22,30H,10-11,13-14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204402
PNG
((3S,4S)-1-(but-2-ynyl)-N-hydroxy-4-(4-((2-methylqu...)
Show SMILES CC#CCN1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C27H28N4O3/c1-3-4-13-31-16-23(27(33)30-34)25(17-31)29-26(32)20-11-9-19(10-12-20)15-21-14-18(2)28-24-8-6-5-7-22(21)24/h5-12,14,23,25,34H,13,15-17H2,1-2H3,(H,29,32)(H,30,33)/t23-,25+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204403
PNG
((3R,4R)-4-(4-((2,3-dihydro-1H-cyclopenta[b]quinoli...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c3CCCc3nc3ccccc23)cc1
Show InChI InChI=1S/C26H27N3O4/c30-25(28-24-12-13-33-15-21(24)26(31)29-32)17-10-8-16(9-11-17)14-20-18-4-1-2-6-22(18)27-23-7-3-5-19(20)23/h1-2,4,6,8-11,21,24,32H,3,5,7,12-15H2,(H,28,30)(H,29,31)/t21-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204391
PNG
((3S,4S)-1-(butylsulfonyl)-N-hydroxy-4-(4-((2-methy...)
Show SMILES CCCCS(=O)(=O)N1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C27H32N4O5S/c1-3-4-13-37(35,36)31-16-23(27(33)30-34)25(17-31)29-26(32)20-11-9-19(10-12-20)15-21-14-18(2)28-24-8-6-5-7-22(21)24/h5-12,14,23,25,34H,3-4,13,15-17H2,1-2H3,(H,29,32)(H,30,33)/t23-,25+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210020
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCNC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C28H39FN6O3S/c1-4-30-28(38)35-13-11-22(16-34-12-5-6-21(15-34)14-20-7-9-23(29)10-8-20)24(17-35)32-26(37)33-27-31-18(2)25(39-27)19(3)36/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H,30,38)(H2,31,32,33,37)/t21-,22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204385
PNG
((3R,4R)-4-(4-((2-(dimethylamino)quinolin-4-yl)meth...)
Show SMILES CN(C)c1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C25H28N4O4/c1-29(2)23-14-18(19-5-3-4-6-21(19)26-23)13-16-7-9-17(10-8-16)24(30)27-22-11-12-33-15-20(22)25(31)28-32/h3-10,14,20,22,32H,11-13,15H2,1-2H3,(H,27,30)(H,28,31)/t20-,22+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210019
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC#N)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C27H35FN6O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-17-33(13-10-29)12-9-22(24)16-34-11-3-4-21(15-34)14-20-5-7-23(28)8-6-20/h5-8,21-22,24H,3-4,9,11-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204389
PNG
((3R,4R)-4-(4-((2,3-dimethylquinolin-4-yl)methyl)be...)
Show SMILES Cc1nc2ccccc2c(Cc2ccc(cc2)C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)c1C
Show InChI InChI=1S/C25H27N3O4/c1-15-16(2)26-22-6-4-3-5-19(22)20(15)13-17-7-9-18(10-8-17)24(29)27-23-11-12-32-14-21(23)25(30)28-31/h3-10,21,23,31H,11-14H2,1-2H3,(H,27,29)(H,28,30)/t21-,23+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209991
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CN(CCF)CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C27H37F2N5O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-17-33(13-10-28)12-9-22(24)16-34-11-3-4-21(15-34)14-20-5-7-23(29)8-6-20/h5-8,21-22,24H,3-4,9-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209999
PNG
(1-(5-acetyl-4-methyl-thiazol-2-yl)-3-{(3S,4S)-4-[(...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CS(=O)(=O)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C24H31FN4O4S2/c1-15-22(16(2)30)34-24(26-15)28-23(31)27-21-14-35(32,33)13-19(21)12-29-9-3-4-18(11-29)10-17-5-7-20(25)8-6-17/h5-8,18-19,21H,3-4,9-14H2,1-2H3,(H2,26,27,28,31)/t18-,19+,21+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209984
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O |r|
Show InChI InChI=1S/C26H36FN5O2S/c1-17-24(18(2)33)35-26(28-17)30-25(34)29-23-16-31(3)12-10-21(23)15-32-11-4-5-20(14-32)13-19-6-8-22(27)9-7-19/h6-9,20-21,23H,4-5,10-16H2,1-3H3,(H2,28,29,30,34)/t20-,21-,23+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209981
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C(=O)C2CCOCC2)nc1C
Show InChI InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-9-13-37(29(39)24-10-14-41-15-11-24)19-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25+,27+/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210018
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C27H36FN5O3S/c1-17-25(18(2)34)37-27(29-17)31-26(36)30-24-10-12-33(19(3)35)16-22(24)15-32-11-4-5-21(14-32)13-20-6-8-23(28)9-7-20/h6-9,21-22,24H,4-5,10-16H2,1-3H3,(H2,29,30,31,36)/t21-,22+,24+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204400
PNG
((3R,4R)-4-(4-((2,3-dihydrofuro[2,3-b]quinolin-4-yl...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2c3CCOc3nc3ccccc23)cc1
Show InChI InChI=1S/C25H25N3O5/c29-23(26-22-10-11-32-14-20(22)24(30)28-31)16-7-5-15(6-8-16)13-19-17-3-1-2-4-21(17)27-25-18(19)9-12-33-25/h1-8,20,22,31H,9-14H2,(H,26,29)(H,28,30)/t20-,22+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209979
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CCN(CC#N)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C
Show InChI InChI=1S/C27H35FN6O2S/c1-18-25(19(2)35)37-27(30-18)32-26(36)31-24-9-12-33(13-10-29)16-22(24)17-34-11-3-4-21(15-34)14-20-5-7-23(28)8-6-20/h5-8,21-22,24H,3-4,9,11-17H2,1-2H3,(H2,30,31,32,36)/t21-,22-,24+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210016
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES COCC(=O)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C28H38FN5O4S/c1-18-26(19(2)35)39-28(30-18)32-27(37)31-24-16-34(25(36)17-38-3)12-10-22(24)15-33-11-4-5-21(14-33)13-20-6-8-23(29)9-7-20/h6-9,21-22,24H,4-5,10-17H2,1-3H3,(H2,30,31,32,37)/t21-,22-,24+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204388
PNG
((3S,4S)-tert-butyl 3-(hydroxycarbamoyl)-4-(4-(2-me...)
Show SMILES Cc1cc(Oc2ccc(cc2)C(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C(=O)OC(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C27H30N4O6/c1-16-13-23(19-7-5-6-8-21(19)28-16)36-18-11-9-17(10-12-18)24(32)29-22-15-31(14-20(22)25(33)30-35)26(34)37-27(2,3)4/h5-13,20,22,35H,14-15H2,1-4H3,(H,29,32)(H,30,33)/t20-,22+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210004
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)CN1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C28H38FN5O3S/c1-18(35)14-34-12-10-25(31-27(37)32-28-30-19(2)26(38-28)20(3)36)23(17-34)16-33-11-4-5-22(15-33)13-21-6-8-24(29)9-7-21/h6-9,22-23,25H,4-5,10-17H2,1-3H3,(H2,30,31,32,37)/t22-,23+,25+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204412
PNG
((3R,4R)-4-(4-((2-cyclopropylquinolin-4-yl)methyl)b...)
Show SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c1ccc(Cc2cc(nc3ccccc23)C2CC2)cc1
Show InChI InChI=1S/C26H27N3O4/c30-25(28-23-11-12-33-15-21(23)26(31)29-32)18-7-5-16(6-8-18)13-19-14-24(17-9-10-17)27-22-4-2-1-3-20(19)22/h1-8,14,17,21,23,32H,9-13,15H2,(H,28,30)(H,29,31)/t21-,23+/m0/s1
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n/an/a 1.30n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50210023
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CN1CCC(CC1)N1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@@H](C1)NC(=O)Nc1nc(C)c(s1)C(C)=O
Show InChI InChI=1S/C31H45FN6O2S/c1-21-29(22(2)39)41-31(33-21)35-30(40)34-28-20-38(27-11-14-36(3)15-12-27)16-10-25(28)19-37-13-4-5-24(18-37)17-23-6-8-26(32)9-7-23/h6-9,24-25,27-28H,4-5,10-20H2,1-3H3,(H2,33,34,35,40)/t24-,25-,28+/m0/s1
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n/an/a 1.40n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209993
PNG
(1-((3R,4R)-3-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CCNC(=O)N1CC[C@@H](NC(=O)Nc2nc(C)c(s2)C(C)=O)[C@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C1
Show InChI InChI=1S/C28H39FN6O3S/c1-4-30-28(38)35-13-11-24(32-26(37)33-27-31-18(2)25(39-27)19(3)36)22(17-35)16-34-12-5-6-21(15-34)14-20-7-9-23(29)10-8-20/h7-10,21-22,24H,4-6,11-17H2,1-3H3,(H,30,38)(H2,31,32,33,37)/t21-,22+,24+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
C-C chemokine receptor type 3


(Homo sapiens (Human))
BDBM50209973
PNG
(1-((3S,4S)-4-(((S)-3-(4-fluorobenzyl)piperidin-1-y...)
Show SMILES CC(=O)c1sc(NC(=O)N[C@@H]2CN(CC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)C(=O)C2CCOCC2)nc1C
Show InChI InChI=1S/C31H42FN5O4S/c1-20-28(21(2)38)42-31(33-20)35-30(40)34-27-19-37(29(39)24-10-14-41-15-11-24)13-9-25(27)18-36-12-3-4-23(17-36)16-22-5-7-26(32)8-6-22/h5-8,23-25,27H,3-4,9-19H2,1-2H3,(H2,33,34,35,40)/t23-,25-,27+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Displacement of [125I]eotaxin from human CCR3 expressed in CHO cells after 30 mins


Bioorg Med Chem Lett 17: 2992-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.065
BindingDB Entry DOI: 10.7270/Q2V987SQ
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204413
PNG
((3R,4R)-N-hydroxy-4-(4-((3-methylquinolin-4-yl)met...)
Show SMILES Cc1cnc2ccccc2c1Cc1ccc(cc1)C(=O)N[C@@H]1CCOC[C@@H]1C(=O)NO
Show InChI InChI=1S/C24H25N3O4/c1-15-13-25-21-5-3-2-4-18(21)19(15)12-16-6-8-17(9-7-16)23(28)26-22-10-11-31-14-20(22)24(29)27-30/h2-9,13,20,22,30H,10-12,14H2,1H3,(H,26,28)(H,27,29)/t20-,22+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204395
PNG
((3S,4S)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CN(C[C@@H]2C(=O)NO)C(=O)C(C)(C)C)c2ccccc2n1
Show InChI InChI=1S/C28H32N4O4/c1-17-13-20(21-7-5-6-8-23(21)29-17)14-18-9-11-19(12-10-18)25(33)30-24-16-32(27(35)28(2,3)4)15-22(24)26(34)31-36/h5-13,22,24,36H,14-16H2,1-4H3,(H,30,33)(H,31,34)/t22-,24+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204393
PNG
((3S,4S)-N-hydroxy-4-(4-((2-methylquinolin-4-yl)met...)
Show SMILES Cc1cc(Cc2ccc(cc2)C(=O)N[C@@H]2CN(CC(C)(C)C)C[C@@H]2C(=O)NO)c2ccccc2n1
Show InChI InChI=1S/C28H34N4O3/c1-18-13-21(22-7-5-6-8-24(22)29-18)14-19-9-11-20(12-10-19)26(33)30-25-16-32(17-28(2,3)4)15-23(25)27(34)31-35/h5-13,23,25,35H,14-17H2,1-4H3,(H,30,33)(H,31,34)/t23-,25+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
ADAM17


(Sus scrofa (pig))
BDBM50204401
PNG
((3S,4S)-N-hydroxy-1-isobutyl-4-(4-((2-methylquinol...)
Show SMILES CC(C)CN1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@H](C1)C(=O)NO
Show InChI InChI=1S/C27H32N4O3/c1-17(2)14-31-15-23(27(33)30-34)25(16-31)29-26(32)20-10-8-19(9-11-20)13-21-12-18(3)28-24-7-5-4-6-22(21)24/h4-12,17,23,25,34H,13-16H2,1-3H3,(H,29,32)(H,30,33)/t23-,25+/m0/s1
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Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Inhibition of pig TACE


Bioorg Med Chem Lett 17: 1865-70 (2007)


Article DOI: 10.1016/j.bmcl.2007.01.041
BindingDB Entry DOI: 10.7270/Q2KK9BF4
More data for this
Ligand-Target Pair
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