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Compile Data Set for Download or QSAR

Found 202 hits with Last Name = 'gentry' and Initial = 'a'   
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
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121838
PNG
((R)-3-cyclopropyl-2-((3S,4S)-3-((4-(3,3-difluoro-3...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H38F4N2O2/c32-26-8-6-25(7-9-26)31(34,35)13-10-21-11-14-36(15-12-21)18-24-19-37(29(30(38)39)16-22-4-5-22)20-28(24)23-2-1-3-27(33)17-23/h1-3,6-9,17,21-22,24,28-29H,4-5,10-16,18-20H2,(H,38,39)/t24-,28+,29+/m0/s1
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119341
PNG
((R)-3-cyclopropyl-2-((3S,4S)-3-phenyl-4-((4-(3-phe...)
Show SMILES OC(=O)[C@@H](CC1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C31H42N2O2/c34-31(35)30(20-26-14-15-26)33-22-28(29(23-33)27-12-5-2-6-13-27)21-32-18-16-25(17-19-32)11-7-10-24-8-3-1-4-9-24/h1-6,8-9,12-13,25-26,28-30H,7,10-11,14-23H2,(H,34,35)/t28-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119336
PNG
(2-cyclohexyl-2-{3-phenyl-4-[4-(3-phenylpropyl)hexa...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H46N2O2/c36-33(37)32(29-17-8-3-9-18-29)35-24-30(31(25-35)28-15-6-2-7-16-28)23-34-21-19-27(20-22-34)14-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,15-16,27,29-32H,3,8-10,13-14,17-25H2,(H,36,37)/t30-,31+,32+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121836
PNG
((R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C31H40F2N2O2S/c32-26-7-9-28(10-8-26)38-16-13-22-11-14-34(15-12-22)19-25-20-35(30(31(36)37)17-23-3-1-4-23)21-29(25)24-5-2-6-27(33)18-24/h2,5-10,18,22-23,25,29-30H,1,3-4,11-17,19-21H2,(H,36,37)/t25-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119338
PNG
((R)-3-Cyclobutyl-2-{(3S,4S)-3-phenyl-4-[4-(3-pheny...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(21-27-13-8-14-27)34-23-29(30(24-34)28-15-5-2-6-16-28)22-33-19-17-26(18-20-33)12-7-11-25-9-3-1-4-10-25/h1-6,9-10,15-16,26-27,29-31H,7-8,11-14,17-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119349
PNG
((R)-2-cyclobutyl-2-((3S,4S)-3-phenyl-4-((4-(3-phen...)
Show SMILES OC(=O)[C@@H](C1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C31H42N2O2/c34-31(35)30(27-15-8-16-27)33-22-28(29(23-33)26-13-5-2-6-14-26)21-32-19-17-25(18-20-32)12-7-11-24-9-3-1-4-10-24/h1-6,9-10,13-14,25,27-30H,7-8,11-12,15-23H2,(H,34,35)/t28-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50110088
PNG
(4N-allyl-4N-[4-nitrobenzyloxycarboyl]-1-[4'-phenyl...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4OC5(C[C@H]4[C@@H]3c3ccccc3)CCCCC5)CC2)cc1
Show InChI InChI=1S/C34H44N4O5/c1-2-19-36(33(39)42-25-26-11-13-30(14-12-26)38(40)41)29-15-20-35(21-16-29)23-28-24-37-31(32(28)27-9-5-3-6-10-27)22-34(43-37)17-7-4-8-18-34/h2-3,5-6,9-14,28-29,31-32H,1,4,7-8,15-25H2/t28-,31-,32+/m0/s1
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n/an/a 0.130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121833
PNG
((R)-3-cyclobutyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C32H41F3N2O2/c33-28-11-9-27(10-12-28)32(34,35)16-13-23-14-17-36(18-15-23)20-26-21-37(22-29(26)25-7-2-1-3-8-25)30(31(38)39)19-24-5-4-6-24/h1-3,7-12,23-24,26,29-30H,4-6,13-22H2,(H,38,39)/t26-,29+,30+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121828
PNG
((R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(cc3)C(F)(F)F)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C33H42F4N2O2/c34-29-9-3-8-26(19-29)30-22-39(31(32(40)41)18-25-6-2-7-25)21-27(30)20-38-16-14-24(15-17-38)5-1-4-23-10-12-28(13-11-23)33(35,36)37/h3,8-13,19,24-25,27,30-31H,1-2,4-7,14-18,20-22H2,(H,40,41)/t27-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119342
PNG
((R)-2-cyclopentyl-2-((3S,4S)-3-phenyl-4-((4-(3-phe...)
Show SMILES OC(=O)[C@@H](C1CCCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C32H44N2O2/c35-32(36)31(28-16-7-8-17-28)34-23-29(30(24-34)27-14-5-2-6-15-27)22-33-20-18-26(19-21-33)13-9-12-25-10-3-1-4-11-25/h1-6,10-11,14-15,26,28-31H,7-9,12-13,16-24H2,(H,35,36)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119321
PNG
(1-(1-Cyclohexylmethyl-4-phenyl-pyrrolidin-3-ylmeth...)
Show SMILES OC1(CCCc2ccc(cc2)-c2nnn[nH]2)CCN(C[C@H]2CN(CC3CCCCC3)C[C@@H]2c2ccccc2)CC1 |r|
Show InChI InChI=1S/C33H46N6O/c40-33(17-7-10-26-13-15-29(16-14-26)32-34-36-37-35-32)18-20-38(21-19-33)23-30-24-39(22-27-8-3-1-4-9-27)25-31(30)28-11-5-2-6-12-28/h2,5-6,11-16,27,30-31,40H,1,3-4,7-10,17-25H2,(H,34,35,36,37)/t30-,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152337
PNG
(2-amino-2-({[dihydroxy(oxido)--phosphanyl]oxy}meth...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)[O-])cc1
Show InChI InChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-23,26H,2-8,13-16,20H2,1H3/q-1
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n/an/a 0.280n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121829
PNG
((R)-Cyclohexyl-((3S,4S)-3-{4-[3,3-difluoro-3-(4-fl...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H43F3N2O2/c34-29-13-11-28(12-14-29)33(35,36)18-15-24-16-19-37(20-17-24)21-27-22-38(23-30(27)25-7-3-1-4-8-25)31(32(39)40)26-9-5-2-6-10-26/h1,3-4,7-8,11-14,24,26-27,30-31H,2,5-6,9-10,15-23H2,(H,39,40)/t27-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121819
PNG
((R)-2-[(S)-3-{4-[3-(4-Cyano-phenyl)-propyl]-piperi...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(cc3)C#N)CC2)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C33H42FN3O2/c34-30-9-3-8-28(19-30)31-23-37(32(33(38)39)18-26-6-2-7-26)22-29(31)21-36-16-14-25(15-17-36)5-1-4-24-10-12-27(20-35)13-11-24/h3,8-13,19,25-26,29,31-32H,1-2,4-7,14-18,21-23H2,(H,38,39)/t29-,31+,32+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121818
PNG
((R)-3-cyclobutyl-2-((3S,4S)-3-((4-(3,3-difluoro-3-...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C32H40F4N2O2/c33-27-9-7-26(8-10-27)32(35,36)14-11-22-12-15-37(16-13-22)19-25-20-38(30(31(39)40)17-23-3-1-4-23)21-29(25)24-5-2-6-28(34)18-24/h2,5-10,18,22-23,25,29-30H,1,3-4,11-17,19-21H2,(H,39,40)/t25-,29+,30+/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 1


(Homo sapiens (Human))
BDBM50152329
PNG
(1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid | ...)
Show SMILES CCCCCCCCCc1ccc(CN2CCC(C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
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n/an/a 0.330n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 1 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121837
PNG
((2R)-3-cyclopropyl-2-((3S,4S)-3-(3-fluorophenyl)-4...)
Show SMILES OC(CCC1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CC2)C(O)=O)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C31H40F2N2O3/c32-26-9-7-23(8-10-26)30(36)11-6-21-12-14-34(15-13-21)18-25-19-35(29(31(37)38)16-22-4-5-22)20-28(25)24-2-1-3-27(33)17-24/h1-3,7-10,17,21-22,25,28-30,36H,4-6,11-16,18-20H2,(H,37,38)/t25-,28+,29+,30?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
CCR5/mu opioid receptor complex


(Homo sapiens (Human))
BDBM50121831
PNG
((R)-3-Cyclobutyl-2-[(S)-3-{4-[2-(4-fluoro-benzenes...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C31H40F2N2O3S/c32-26-7-9-28(10-8-26)39(38)16-13-22-11-14-34(15-12-22)19-25-20-35(30(31(36)37)17-23-3-1-4-23)21-29(25)24-5-2-6-27(33)18-24/h2,5-10,18,22-23,25,29-30H,1,3-4,11-17,19-21H2,(H,36,37)/t25-,29+,30+,39?/m0/s1
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n/an/a 0.400n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119343
PNG
(2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hex...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121835
PNG
(2-[(S)-3-{4-[3,3-Difluoro-3-(4-fluoro-phenyl)-prop...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CCC(F)(F)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C30H38F4N2O2/c1-20(2)28(29(37)38)36-18-23(27(19-36)22-4-3-5-26(32)16-22)17-35-14-11-21(12-15-35)10-13-30(33,34)24-6-8-25(31)9-7-24/h3-9,16,20-21,23,27-28H,10-15,17-19H2,1-2H3,(H,37,38)/t23-,27+,28+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121832
PNG
((R)-3-Cyclobutyl-2-{(S)-3-(3-fluoro-phenyl)-4-[4-(...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C32H43FN2O2/c33-29-14-6-13-27(20-29)30-23-35(31(32(36)37)19-26-11-5-12-26)22-28(30)21-34-17-15-25(16-18-34)10-4-9-24-7-2-1-3-8-24/h1-3,6-8,13-14,20,25-26,28,30-31H,4-5,9-12,15-19,21-23H2,(H,36,37)/t28-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119343
PNG
(2-cyclohexyl-2-{3-[4-hydroxy-4-(3-phenylpropyl)hex...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H46N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-2,4-7,11-12,14-15,28-31,38H,3,8-10,13,16-25H2,(H,36,37)/t29-,30+,31+/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121831
PNG
((R)-3-Cyclobutyl-2-[(S)-3-{4-[2-(4-fluoro-benzenes...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCS(=O)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C31H40F2N2O3S/c32-26-7-9-28(10-8-26)39(38)16-13-22-11-14-34(15-12-22)19-25-20-35(30(31(36)37)17-23-3-1-4-23)21-29(25)24-5-2-6-27(33)18-24/h2,5-10,18,22-23,25,29-30H,1,3-4,11-17,19-21H2,(H,36,37)/t25-,29+,30+,39?/m0/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.580n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119333
PNG
((R)-3-methyl-2-((3S,4S)-3-phenyl-4-((4-(3-phenylpr...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C30H42N2O2/c1-23(2)29(30(33)34)32-21-27(28(22-32)26-14-7-4-8-15-26)20-31-18-16-25(17-19-31)13-9-12-24-10-5-3-6-11-24/h3-8,10-11,14-15,23,25,27-29H,9,12-13,16-22H2,1-2H3,(H,33,34)/t27-,28+,29+/m0/s1
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n/an/a 0.700n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 0.730n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152337
PNG
(2-amino-2-({[dihydroxy(oxido)--phosphanyl]oxy}meth...)
Show SMILES CCCCCCCCc1ccc(CCC(N)(CO)COP(O)(O)[O-])cc1
Show InChI InChI=1S/C19H35NO5P/c1-2-3-4-5-6-7-8-17-9-11-18(12-10-17)13-14-19(20,15-21)16-25-26(22,23)24/h9-12,21-23,26H,2-8,13-16,20H2,1H3/q-1
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n/an/a 0.770n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121840
PNG
((R)-3-Cyclobutyl-2-((S)-3-(3-fluoro-phenyl)-4-{4-[...)
Show SMILES OC(=O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCCc3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1 |r|
Show InChI InChI=1S/C32H42F2N2O2/c33-28-12-10-23(11-13-28)4-1-5-24-14-16-35(17-15-24)20-27-21-36(31(32(37)38)18-25-6-2-7-25)22-30(27)26-8-3-9-29(34)19-26/h3,8-13,19,24-25,27,30-31H,1-2,4-7,14-18,20-22H2,(H,37,38)/t27-,30+,31+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121824
PNG
((R)-2-((S)-3-(3-Fluoro-phenyl)-4-{4-[2-(4-fluoro-p...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C29H38F2N2O2S/c1-20(2)28(29(34)35)33-18-23(27(19-33)22-4-3-5-25(31)16-22)17-32-13-10-21(11-14-32)12-15-36-26-8-6-24(30)7-9-26/h3-9,16,20-21,23,27-28H,10-15,17-19H2,1-2H3,(H,34,35)/t23-,27+,28+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50105544
PNG
(Allyl-[1-((3S,4S)-1-cyclohexanecarbonyl-4-phenyl-p...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN(C[C@@H]3c3ccccc3)C(=O)C3CCCCC3)CC2)cc1
Show InChI InChI=1S/C34H44N4O5/c1-2-19-37(34(40)43-25-26-13-15-31(16-14-26)38(41)42)30-17-20-35(21-18-30)22-29-23-36(33(39)28-11-7-4-8-12-28)24-32(29)27-9-5-3-6-10-27/h2-3,5-6,9-10,13-16,28-30,32H,1,4,7-8,11-12,17-25H2/t29-,32+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119337
PNG
((R)-2-((3S,4S)-3-((4-hydroxy-4-(3-phenylpropyl)pip...)
Show SMILES OC(=O)[C@H](N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C33H40N2O3/c36-32(37)31(28-16-8-3-9-17-28)35-24-29(30(25-35)27-14-6-2-7-15-27)23-34-21-19-33(38,20-22-34)18-10-13-26-11-4-1-5-12-26/h1-9,11-12,14-17,29-31,38H,10,13,18-25H2,(H,36,37)/t29-,30+,31+/m0/s1
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n/an/a 0.800n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121822
PNG
((R)-2-[(S)-3-{4-[2-(4-Fluoro-benzenesulfonyl)-ethy...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1)C(O)=O
Show InChI InChI=1S/C29H38F2N2O4S/c1-20(2)28(29(34)35)33-18-23(27(19-33)22-4-3-5-25(31)16-22)17-32-13-10-21(11-14-32)12-15-38(36,37)26-8-6-24(30)7-9-26/h3-9,16,20-21,23,27-28H,10-15,17-19H2,1-2H3,(H,34,35)/t23-,27+,28+/m0/s1
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n/an/a 0.900n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119331
PNG
(1-[1-(1-cyclohexyl-2-hydroxyethyl)-4-phenyltetrahy...)
Show SMILES OC[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32-/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119347
PNG
((R)-Cyclohexyl-{(3S,4S)-3-[4-hydroxy-4-(3-phenyl-p...)
Show SMILES COC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C34H48N2O3/c1-39-33(37)32(29-17-9-4-10-18-29)36-25-30(31(26-36)28-15-7-3-8-16-28)24-35-22-20-34(38,21-23-35)19-11-14-27-12-5-2-6-13-27/h2-3,5-8,12-13,15-16,29-32,38H,4,9-11,14,17-26H2,1H3/t30-,31+,32+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119332
PNG
(1-[1-(1-cyclohexyl-2-hydroxyethyl)-4-phenyltetrahy...)
Show SMILES OC[C@H](C1CCCCC1)N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H48N2O2/c36-26-32(29-16-8-3-9-17-29)35-24-30(31(25-35)28-14-6-2-7-15-28)23-34-21-19-33(37,20-22-34)18-10-13-27-11-4-1-5-12-27/h1-2,4-7,11-12,14-15,29-32,36-37H,3,8-10,13,16-26H2/t30-,31+,32+/m0/s1
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121827
PNG
((R)-Cyclohexyl-[(3S,4S)-3-{4-[2-(4-fluoro-benzenes...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCS(=O)(=O)c3ccc(F)cc3)CC2)[C@H](C1)c1cccc(F)c1
Show InChI InChI=1S/C32H42F2N2O4S/c33-27-9-11-29(12-10-27)41(39,40)18-15-23-13-16-35(17-14-23)20-26-21-36(22-30(26)25-7-4-8-28(34)19-25)31(32(37)38)24-5-2-1-3-6-24/h4,7-12,19,23-24,26,30-31H,1-3,5-6,13-18,20-22H2,(H,37,38)/t26-,30+,31+/m0/s1
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152328
PNG
(CHEMBL181597 | [(1S,3S)-3-(4-Nonyl-benzylamino)-cy...)
Show SMILES CCCCCCCCCc1ccc(CN[C@H]2CCC[C@@H](C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C22H38NO3P/c1-2-3-4-5-6-7-8-10-19-13-15-20(16-14-19)18-23-21-11-9-12-22(17-21)27(24,25)26/h13-16,21-23H,2-12,17-18H2,1H3,(H2,24,25,26)/t21-,22-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121825
PNG
((2R)-3-cyclopropyl-2-((3S,4S)-3-(3-fluorophenyl)-4...)
Show SMILES COC(=O)C(CCC1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CC2)C(O)=O)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C33H42F2N2O4/c1-41-33(40)29(24-8-10-27(34)11-9-24)12-7-22-13-15-36(16-14-22)19-26-20-37(31(32(38)39)17-23-5-6-23)21-30(26)25-3-2-4-28(35)18-25/h2-4,8-11,18,22-23,26,29-31H,5-7,12-17,19-21H2,1H3,(H,38,39)/t26-,29?,30+,31+/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121834
PNG
((R)-Cyclohexyl-((3S,4S)-3-{4-[3-(4-fluoro-phenyl)-...)
Show SMILES OC(=O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(CCC(=O)c3ccc(F)cc3)CC2)[C@H](C1)c1ccccc1
Show InChI InChI=1S/C33H43FN2O3/c34-29-14-12-26(13-15-29)31(37)16-11-24-17-19-35(20-18-24)21-28-22-36(23-30(28)25-7-3-1-4-8-25)32(33(38)39)27-9-5-2-6-10-27/h1,3-4,7-8,12-15,24,27-28,30,32H,2,5-6,9-11,16-23H2,(H,38,39)/t28-,30+,32+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50121826
PNG
((2R)-3-cyclopropyl-2-((3S,4S)-3-(3-fluorophenyl)-4...)
Show SMILES CC(O)(CCC1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](CC2CC2)C(O)=O)CC1)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C32H42F2N2O3/c1-32(39,26-7-9-27(33)10-8-26)14-11-22-12-15-35(16-13-22)19-25-20-36(30(31(37)38)17-23-5-6-23)21-29(25)24-3-2-4-28(34)18-24/h2-4,7-10,18,22-23,25,29-30,39H,5-6,11-17,19-21H2,1H3,(H,37,38)/t25-,29+,30+,32?/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane


Bioorg Med Chem Lett 13: 119-23 (2002)


BindingDB Entry DOI: 10.7270/Q2CN7382
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119345
PNG
((R)-2-((3S,4S)-3-((4-hydroxy-4-(3-phenylpropyl)pip...)
Show SMILES CC(C)[C@@H](N1C[C@H](CN2CCC(O)(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C30H42N2O3/c1-23(2)28(29(33)34)32-21-26(27(22-32)25-13-7-4-8-14-25)20-31-18-16-30(35,17-19-31)15-9-12-24-10-5-3-6-11-24/h3-8,10-11,13-14,23,26-28,35H,9,12,15-22H2,1-2H3,(H,33,34)/t26-,27+,28+/m0/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 5


(Homo sapiens (Human))
BDBM50152329
PNG
(1-(4-nonylbenzyl)pyrrolidin-3-ylphosphonic acid | ...)
Show SMILES CCCCCCCCCc1ccc(CN2CCC(C2)P(O)(O)=O)cc1
Show InChI InChI=1S/C20H34NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)16-21-15-14-20(17-21)25(22,23)24/h10-13,20H,2-9,14-17H2,1H3,(H2,22,23,24)
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50110086
PNG
(Allyl-[1-((2S,3aS,4S,5S)-2,4-diphenyl-hexahydro-py...)
Show SMILES [O-][N+](=O)c1ccc(COC(=O)N(CC=C)C2CCN(C[C@H]3CN4O[C@@H](C[C@H]4[C@@H]3c3ccccc3)c3ccccc3)CC2)cc1
Show InChI InChI=1S/C35H40N4O5/c1-2-19-37(35(40)43-25-26-13-15-31(16-14-26)39(41)42)30-17-20-36(21-18-30)23-29-24-38-32(34(29)28-11-7-4-8-12-28)22-33(44-38)27-9-5-3-6-10-27/h2-16,29-30,32-34H,1,17-25H2/t29-,32-,33-,34+/m0/s1
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Ability to displace [125I]-labeled MIP-1alpha from the C-C chemokine receptor type 5 expressed on CHO cell membranes


Bioorg Med Chem Lett 12: 677-9 (2002)


BindingDB Entry DOI: 10.7270/Q2DF6QHH
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 2.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))
BDBM50152322
PNG
(CHEMBL184879 | {2-[5-(4-Nonyl-phenyl)-pyrrolidin-2...)
Show SMILES CCCCCCCCCc1ccc(cc1)C1CCC(CCP(O)(O)=O)N1
Show InChI InChI=1S/C21H36NO3P/c1-2-3-4-5-6-7-8-9-18-10-12-19(13-11-18)21-15-14-20(22-21)16-17-26(23,24)25/h10-13,20-22H,2-9,14-17H2,1H3,(H2,23,24,25)
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n/an/a 2.80n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of [33P]-S1P binding to human Sphingosine 1-phosphate receptor 3 expressed on CHO cell membranes


Bioorg Med Chem Lett 14: 4861-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.049
BindingDB Entry DOI: 10.7270/Q2BK1D38
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50119335
PNG
((R)-2-cyclopropyl-2-((3S,4S)-3-phenyl-4-((4-(3-phe...)
Show SMILES OC(=O)[C@@H](C1CC1)N1C[C@H](CN2CCC(CCCc3ccccc3)CC2)[C@H](C1)c1ccccc1 |r|
Show InChI InChI=1S/C30H40N2O2/c33-30(34)29(26-14-15-26)32-21-27(28(22-32)25-12-5-2-6-13-25)20-31-18-16-24(17-19-31)11-7-10-23-8-3-1-4-9-23/h1-6,8-9,12-13,24,26-29H,7,10-11,14-22H2,(H,33,34)/t27-,28+,29+/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro binding affinity at CCR5 receptor in the presence of [125I]-MIP-1 alpha.


Bioorg Med Chem Lett 12: 3001-4 (2002)


BindingDB Entry DOI: 10.7270/Q2MK6C71
More data for this
Ligand-Target Pair
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