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Compile Data Set for Download or QSAR

Found 323 hits with Last Name = 'steensma' and Initial = 'r'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123438
PNG
((3,5-Dichloro-pyridin-4-yl)-(4-methyl-4-{(S)-3-met...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(Cl)cncc1Cl)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C26H31Cl2F3N4O/c1-17-16-34(12-13-35(17)18(2)19-4-6-20(7-5-19)26(29,30)31)25(3)8-10-33(11-9-25)24(36)23-21(27)14-32-15-22(23)28/h4-7,14-15,17-18H,8-13,16H2,1-3H3/t17-,18-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103087
PNG
(CHEMBL305026 | [4-((R)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O5S/c1-23-6-5-7-24(2)33(23)34(38)35-16-14-28(15-17-35)36-18-19-37(25(3)21-36)26(4)27-8-10-29(11-9-27)43(39,40)30-12-13-31-32(20-30)42-22-41-31/h5-13,20,25-26,28H,14-19,21-22H2,1-4H3/t25-,26+/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103078
PNG
(CHEMBL67563 | [4-(4-{(S)-1-[4-(Benzo[1,3]dioxole-5...)
Show SMILES C[C@H](N1CCN(CC1)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H39N3O5S/c1-23-5-4-6-24(2)32(23)33(37)36-15-13-27(14-16-36)35-19-17-34(18-20-35)25(3)26-7-9-28(10-8-26)42(38,39)29-11-12-30-31(21-29)41-22-40-30/h4-12,21,25,27H,13-20,22H2,1-3H3/t25-/m0/s1
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1n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145684
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES CCC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H40F3N5O/c1-6-7-25(23-8-10-24(11-9-23)29(30,31)32)37-17-16-36(18-20(37)2)28(5)12-14-35(15-13-28)27(38)26-21(3)33-19-34-22(26)4/h8-11,19-20,25H,6-7,12-18H2,1-5H3/t20-,25-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145681
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES C[C@H]1CN(CCN1[C@@H](Cc1ccccc1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
Show InChI InChI=1S/C33H40F3N5O/c1-23-21-40(32(4)14-16-39(17-15-32)31(42)30-24(2)37-22-38-25(30)3)18-19-41(23)29(20-26-8-6-5-7-9-26)27-10-12-28(13-11-27)33(34,35)36/h5-13,22-23,29H,14-21H2,1-4H3/t23-,29-/m0/s1
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1.40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145686
PNG
((4-{(S)-4-[(S)-2-Cyclopropyl-1-(4-trifluoromethyl-...)
Show SMILES C[C@H]1CN(CCN1[C@@H](CC1CC1)c1ccc(cc1)C(F)(F)F)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C
Show InChI InChI=1S/C30H40F3N5O/c1-20-18-37(29(4)11-13-36(14-12-29)28(39)27-21(2)34-19-35-22(27)3)15-16-38(20)26(17-23-5-6-23)24-7-9-25(10-8-24)30(31,32)33/h7-10,19-20,23,26H,5-6,11-18H2,1-4H3/t20-,26-/m0/s1
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1.60n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104946
PNG
((2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{(S)-3-met...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1
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2n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104946
PNG
((2,4-Dimethyl-pyridin-3-yl)-(4-methyl-4-{(S)-3-met...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ccnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O/c1-19-10-13-32-21(3)25(19)26(36)33-14-11-27(5,12-15-33)34-16-17-35(20(2)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20,22H,11-12,14-18H2,1-5H3/t20-,22-/m0/s1
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2.30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145685
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(R)-2-met...)
Show SMILES COC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123436
PNG
((3,5-Dichloro-1-oxy-pyridin-4-yl)-(4-methyl-4-{(S)...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(Cl)c[n+]([O-])cc1Cl)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C26H31Cl2F3N4O2/c1-17-14-33(12-13-35(17)18(2)19-4-6-20(7-5-19)26(29,30)31)25(3)8-10-32(11-9-25)24(36)23-21(27)15-34(37)16-22(23)28/h4-7,15-18H,8-14H2,1-3H3/t17-,18-/m0/s1
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2.70n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123435
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1
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2.80n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104950
PNG
((2,6-Dimethyl-phenyl)-(4-{(S)-4-[(S)-1-(4-methanes...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C29H41N3O3S/c1-21-8-7-9-22(2)27(21)28(33)30-16-14-29(5,15-17-30)31-18-19-32(23(3)20-31)24(4)25-10-12-26(13-11-25)36(6,34)35/h7-13,23-24H,14-20H2,1-6H3/t23-,24-/m0/s1
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
CCR5/mu opioid receptor complex


(Homo sapiens (Human))
BDBM50123435
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H36F3N5O/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1
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3n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability of compound to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104952
PNG
((2,6-Dimethyl-phenyl)-(4-{(S)-4-[(S)-1-(4-iodo-phe...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(I)cc1
Show InChI InChI=1S/C28H38IN3O/c1-20-7-6-8-21(2)26(20)27(33)30-15-13-28(5,14-16-30)31-17-18-32(22(3)19-31)23(4)24-9-11-25(29)12-10-24/h6-12,22-23H,13-19H2,1-5H3/t22-,23-/m0/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104944
PNG
((2-Hydroxy-6-methyl-phenyl)-(4-methyl-4-{(S)-3-met...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H36F3N3O2/c1-19-6-5-7-24(35)25(19)26(36)32-14-12-27(4,13-15-32)33-16-17-34(20(2)18-33)21(3)22-8-10-23(11-9-22)28(29,30)31/h5-11,20-21,35H,12-18H2,1-4H3/t20-,21-/m0/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104953
PNG
((2-Amino-6-chloro-phenyl)-(4-{(S)-4-[(S)-1-(4-iodo...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl)c1ccc(I)cc1
Show InChI InChI=1S/C26H34ClIN4O/c1-18-17-31(15-16-32(18)19(2)20-7-9-21(28)10-8-20)26(3)11-13-30(14-12-26)25(33)24-22(27)5-4-6-23(24)29/h4-10,18-19H,11-17,29H2,1-3H3/t18-,19-/m0/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104958
PNG
((2-Amino-6-chloro-phenyl)-(4-{(S)-4-[(S)-1-(4-meth...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C27H37ClN4O3S/c1-19-18-31(16-17-32(19)20(2)21-8-10-22(11-9-21)36(4,34)35)27(3)12-14-30(15-13-27)26(33)25-23(28)6-5-7-24(25)29/h5-11,19-20H,12-18,29H2,1-4H3/t19-,20-/m0/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104955
PNG
((2-Amino-6-chloro-phenyl)-(4-methyl-4-{(S)-3-methy...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(N)cccc1Cl)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H34ClF3N4O/c1-18-17-34(15-16-35(18)19(2)20-7-9-21(10-8-20)27(29,30)31)26(3)11-13-33(14-12-26)25(36)24-22(28)5-4-6-23(24)32/h4-10,18-19H,11-17,32H2,1-3H3/t18-,19-/m0/s1
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5n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123445
PNG
((3,5-Dimethyl-pyridin-4-yl)-(4-methyl-4-{(S)-3-met...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cncc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O/c1-19-16-32-17-20(2)25(19)26(36)33-12-10-27(5,11-13-33)34-14-15-35(21(3)18-34)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-9,16-17,21-22H,10-15,18H2,1-5H3/t21-,22-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50145682
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES CC[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H38F3N5O/c1-6-24(22-7-9-23(10-8-22)28(29,30)31)36-16-15-35(17-19(36)2)27(5)11-13-34(14-12-27)26(37)25-20(3)32-18-33-21(25)4/h7-10,18-19,24H,6,11-17H2,1-5H3/t19-,24-/m0/s1
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5.20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity of the compound against C-C chemokine receptor type 5


J Med Chem 47: 2405-8 (2004)


Article DOI: 10.1021/jm0304515
BindingDB Entry DOI: 10.7270/Q26W99H9
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104954
PNG
((2,6-Dimethyl-phenyl)-(4-methyl-4-{(S)-3-methyl-4-...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C29H38F3N3O/c1-20-7-6-8-21(2)26(20)27(36)33-15-13-28(5,14-16-33)34-17-18-35(22(3)19-34)23(4)24-9-11-25(12-10-24)29(30,31)32/h6-12,22-23H,13-19H2,1-5H3/t22-,23-/m0/s1
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104956
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4-methyl-4-{(S)...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+]([O-])c1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O2/c1-19-10-13-35(37)22(4)25(19)26(36)32-14-11-27(5,12-15-32)33-16-17-34(20(2)18-33)21(3)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20-21H,11-12,14-18H2,1-5H3/t20-,21-/m0/s1
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity at C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104956
PNG
((2,4-Dimethyl-1-oxy-pyridin-3-yl)-(4-methyl-4-{(S)...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cc[n+]([O-])c1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O2/c1-19-10-13-35(37)22(4)25(19)26(36)32-14-11-27(5,12-15-32)33-16-17-34(20(2)18-33)21(3)23-6-8-24(9-7-23)28(29,30)31/h6-10,13,20-21H,11-12,14-18H2,1-5H3/t20-,21-/m0/s1
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7n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104949
PNG
((2,6-Dimethyl-phenyl)-{4-[(S)-4-(4-iodo-benzyl)-3-...)
Show SMILES C[C@H]1CN(CCN1Cc1ccc(I)cc1)C1(C)CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C27H36IN3O/c1-20-6-5-7-21(2)25(20)26(32)29-14-12-27(4,13-15-29)31-17-16-30(22(3)18-31)19-23-8-10-24(28)11-9-23/h5-11,22H,12-19H2,1-4H3/t22-/m0/s1
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8n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123442
PNG
((4-Methyl-4-{(S)-3-methyl-4-[(S)-1-(4-trifluoromet...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)nc(C)nc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H38F3N5O/c1-18-17-35(15-16-36(18)21(4)23-7-9-24(10-8-23)28(29,30)31)27(6)11-13-34(14-12-27)26(37)25-19(2)32-22(5)33-20(25)3/h7-10,18,21H,11-17H2,1-6H3/t18-,21-/m0/s1
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123444
PNG
((4,6-Dimethyl-2-trifluoromethyl-pyrimidin-5-yl)-(4...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)nc(nc1C)C(F)(F)F)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H35F6N5O/c1-17-16-38(14-15-39(17)20(4)21-6-8-22(9-7-21)27(29,30)31)26(5)10-12-37(13-11-26)24(40)23-18(2)35-25(28(32,33)34)36-19(23)3/h6-9,17,20H,10-16H2,1-5H3/t17-,20-/m0/s1
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10n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123446
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-methyl-4-{(S)-3-m...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(OC(F)(F)F)cc1
Show InChI InChI=1S/C27H36F3N5O2/c1-18-16-34(14-15-35(18)21(4)22-6-8-23(9-7-22)37-27(28,29)30)26(5)10-12-33(13-11-26)25(36)24-19(2)31-17-32-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123437
PNG
((2-Methoxy-4,6-dimethyl-pyrimidin-5-yl)-(4-methyl-...)
Show SMILES COc1nc(C)c(C(=O)N2CCC(C)(CC2)N2CCN([C@@H](C)c3ccc(cc3)C(F)(F)F)[C@@H](C)C2)c(C)n1
Show InChI InChI=1S/C28H38F3N5O2/c1-18-17-35(15-16-36(18)21(4)22-7-9-23(10-8-22)28(29,30)31)27(5)11-13-34(14-12-27)25(37)24-19(2)32-26(38-6)33-20(24)3/h7-10,18,21H,11-17H2,1-6H3/t18-,21-/m0/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123443
PNG
((4,6-Dimethyl-pyrimidin-5-yl)-(4-{(S)-4-[(S)-1-(4-...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(I)cc1
Show InChI InChI=1S/C26H36IN5O/c1-18-16-31(14-15-32(18)21(4)22-6-8-23(27)9-7-22)26(5)10-12-30(13-11-26)25(33)24-19(2)28-17-29-20(24)3/h6-9,17-18,21H,10-16H2,1-5H3/t18-,21-/m0/s1
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11n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123439
PNG
((4,6-Dimethyl-2-phenyl-pyrimidin-5-yl)-(4-methyl-4...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)nc(nc1C)-c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C33H40F3N5O/c1-22-21-40(19-20-41(22)25(4)26-11-13-28(14-12-26)33(34,35)36)32(5)15-17-39(18-16-32)31(42)29-23(2)37-30(38-24(29)3)27-9-7-6-8-10-27/h6-14,22,25H,15-21H2,1-5H3/t22-,25-/m0/s1
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104951
PNG
((2-Hydroxy-6-methyl-phenyl)-(4-{(S)-4-[(S)-1-(4-io...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O)c1ccc(I)cc1
Show InChI InChI=1S/C27H36IN3O2/c1-19-6-5-7-24(32)25(19)26(33)29-14-12-27(4,13-15-29)30-16-17-31(20(2)18-30)21(3)22-8-10-23(28)11-9-22/h5-11,20-21,32H,12-18H2,1-4H3/t20-,21-/m0/s1
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12n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104959
PNG
((2-Hydroxy-6-methyl-phenyl)-(4-{(S)-4-[(S)-1-(4-me...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)cccc1O)c1ccc(cc1)S(C)(=O)=O
Show InChI InChI=1S/C28H39N3O4S/c1-20-7-6-8-25(32)26(20)27(33)29-15-13-28(4,14-16-29)30-17-18-31(21(2)19-30)22(3)23-9-11-24(12-10-23)36(5,34)35/h6-12,21-22,32H,13-19H2,1-5H3/t21-,22-/m0/s1
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15n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103083
PNG
((4-{(S)-4-[(S)-1-(4-Benzo[1,3]dioxol-5-ylmethyl-ph...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(Cc2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C35H43N3O3/c1-24-6-5-7-25(2)34(24)35(39)36-16-14-31(15-17-36)37-18-19-38(26(3)22-37)27(4)30-11-8-28(9-12-30)20-29-10-13-32-33(21-29)41-23-40-32/h5-13,21,26-27,31H,14-20,22-23H2,1-4H3/t26-,27-/m0/s1
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18n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123447
PNG
((3,5-Dimethyl-1-oxy-pyridin-4-yl)-(4-methyl-4-{(S)...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)c[n+]([O-])cc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C28H37F3N4O2/c1-19-16-34(37)17-20(2)25(19)26(36)32-12-10-27(5,11-13-32)33-14-15-35(21(3)18-33)22(4)23-6-8-24(9-7-23)28(29,30)31/h6-9,16-17,21-22H,10-15,18H2,1-5H3/t21-,22-/m0/s1
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18n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104957
PNG
((2,6-Dimethyl-phenyl)-(4-{(S)-4-[(S)-1-(4-iodo-phe...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(I)cc1
Show InChI InChI=1S/C27H36IN3O/c1-19-6-5-7-20(2)26(19)27(32)29-14-12-25(13-15-29)30-16-17-31(21(3)18-30)22(4)23-8-10-24(28)11-9-23/h5-11,21-22,25H,12-18H2,1-4H3/t21-,22-/m0/s1
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123440
PNG
(4-((S)-1-{(S)-4-[1-(4,6-Dimethyl-pyrimidine-5-carb...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C)c1ccc(cc1)C#N
Show InChI InChI=1S/C27H36N6O/c1-19-17-32(14-15-33(19)22(4)24-8-6-23(16-28)7-9-24)27(5)10-12-31(13-11-27)26(34)25-20(2)29-18-30-21(25)3/h6-9,18-19,22H,10-15,17H2,1-5H3/t19-,22-/m0/s1
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20n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104947
PNG
((4-{4-[1-(4-Bromo-phenyl)-ethyl]-3-methyl-piperazi...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(Br)cc1
Show InChI InChI=1S/C27H36BrN3O/c1-19-6-5-7-20(2)26(19)27(32)29-14-12-25(13-15-29)30-16-17-31(21(3)18-30)22(4)23-8-10-24(28)11-9-23/h5-11,21-22,25H,12-18H2,1-4H3/t21-,22-/m0/s1
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23n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103088
PNG
(CHEMBL70010 | [4-((S)-4-{(S)-1-[4-(Benzo[1,3]dioxo...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C34H41N3O5S/c1-23-6-5-7-24(2)33(23)34(38)35-16-14-28(15-17-35)36-18-19-37(25(3)21-36)26(4)27-8-10-29(11-9-27)43(39,40)30-12-13-31-32(20-30)42-22-41-31/h5-13,20,25-26,28H,14-19,21-22H2,1-4H3/t25-,26-/m0/s1
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28n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104961
PNG
((2,6-Dimethyl-phenyl)-{4-[(S)-4-(4-iodo-benzyl)-3-...)
Show SMILES C[C@H]1CN(CCN1Cc1ccc(I)cc1)C1CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C26H34IN3O/c1-19-5-4-6-20(2)25(19)26(31)28-13-11-24(12-14-28)30-16-15-29(21(3)17-30)18-22-7-9-23(27)10-8-22/h4-10,21,24H,11-18H2,1-3H3/t21-/m0/s1
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30n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103091
PNG
((4-{4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-benzyl]-pi...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(CC1)N1CCN(Cc2ccc(cc2)S(=O)(=O)c2ccc3OCOc3c2)CC1
Show InChI InChI=1S/C32H37N3O5S/c1-23-4-3-5-24(2)31(23)32(36)35-14-12-26(13-15-35)34-18-16-33(17-19-34)21-25-6-8-27(9-7-25)41(37,38)28-10-11-29-30(20-28)40-22-39-29/h3-11,20,26H,12-19,21-22H2,1-2H3
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31n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103080
PNG
((2-Amino-6-methyl-phenyl)-[4-((S)-4-{(S)-1-[4-(ben...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1N)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C33H40N4O5S/c1-22-5-4-6-29(34)32(22)33(38)35-15-13-26(14-16-35)36-17-18-37(23(2)20-36)24(3)25-7-9-27(10-8-25)43(39,40)28-11-12-30-31(19-28)42-21-41-30/h4-12,19,23-24,26H,13-18,20-21,34H2,1-3H3/t23-,24-/m0/s1
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31n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability of the compound to inhibit [125I]-labeled RANTES binding to C-C chemokine receptor type 5 expressed in membrane preparation of CHO cells


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103085
PNG
((2-Amino-6-chloro-phenyl)-[4-((S)-4-{(S)-1-[4-(ben...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(N)cccc1Cl)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H37ClN4O5S/c1-21-19-36(24-12-14-35(15-13-24)32(38)31-27(33)4-3-5-28(31)34)16-17-37(21)22(2)23-6-8-25(9-7-23)43(39,40)26-10-11-29-30(18-26)42-20-41-29/h3-11,18,21-22,24H,12-17,19-20,34H2,1-2H3/t21-,22-/m0/s1
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32n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103090
PNG
((4-{(S)-4-[(S)-1-(4-Benzo[1,3]dioxol-5-ylmethyl-ph...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1ccccc1C)c1ccc(Cc2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C34H41N3O3/c1-24-6-4-5-7-31(24)34(38)35-16-14-30(15-17-35)36-18-19-37(25(2)22-36)26(3)29-11-8-27(9-12-29)20-28-10-13-32-33(21-28)40-23-39-32/h4-13,21,25-26,30H,14-20,22-23H2,1-3H3/t25-,26-/m0/s1
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35n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50123441
PNG
((2-Amino-4,6-dimethyl-pyrimidin-5-yl)-(4-methyl-4-...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1(C)CCN(CC1)C(=O)c1c(C)nc(N)nc1C)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C27H37F3N6O/c1-17-16-35(14-15-36(17)20(4)21-6-8-22(9-7-21)27(28,29)30)26(5)10-12-34(13-11-26)24(37)23-18(2)32-25(31)33-19(23)3/h6-9,17,20H,10-16H2,1-5H3,(H2,31,32,33)/t17-,20-/m0/s1
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38n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Ability to inhibit [125I]-labeled RANTES binding to the CCR5 receptor expressed in membrane preparations from CHO cells


Bioorg Med Chem Lett 13: 567-71 (2003)


BindingDB Entry DOI: 10.7270/Q28K78G6
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103089
PNG
((4-{(S)-4-[4-(Benzo[1,3]dioxole-5-sulfonyl)-benzyl...)
Show SMILES C[C@H]1CN(CCN1Cc1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1)C1CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C33H39N3O5S/c1-23-5-4-6-24(2)32(23)33(37)34-15-13-27(14-16-34)36-18-17-35(25(3)20-36)21-26-7-9-28(10-8-26)42(38,39)29-11-12-30-31(19-29)41-22-40-30/h4-12,19,25,27H,13-18,20-22H2,1-3H3/t25-/m0/s1
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>40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
Muscarinic acetylcholine receptor M2


(Homo sapiens (Human))
BDBM50103084
PNG
(CHEMBL66623 | {4-[(S)-4-(4-Benzo[1,3]dioxol-5-ylme...)
Show SMILES C[C@H]1CN(CCN1Cc1ccc(Cc2ccc3OCOc3c2)cc1)C1CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C34H41N3O3/c1-24-5-4-6-25(2)33(24)34(38)35-15-13-30(14-16-35)37-18-17-36(26(3)21-37)22-28-9-7-27(8-10-28)19-29-11-12-31-32(20-29)40-23-39-31/h4-12,20,26,30H,13-19,21-23H2,1-3H3/t26-/m0/s1
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>40n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Affinity for Muscarinic acetylcholine receptor M2


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103084
PNG
(CHEMBL66623 | {4-[(S)-4-(4-Benzo[1,3]dioxol-5-ylme...)
Show SMILES C[C@H]1CN(CCN1Cc1ccc(Cc2ccc3OCOc3c2)cc1)C1CCN(CC1)C(=O)c1c(C)cccc1C
Show InChI InChI=1S/C34H41N3O3/c1-24-5-4-6-25(2)33(24)34(38)35-15-13-30(14-16-35)37-18-17-36(26(3)21-37)22-28-9-7-27(8-10-28)19-29-11-12-31-32(20-29)40-23-39-31/h4-12,20,26,30H,13-19,21-23H2,1-3H3/t26-/m0/s1
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44n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103086
PNG
(CHEMBL413972 | [4-((S)-4-{(S)-1-[4-(3-Chloro-benzy...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(C)cccc1C)c1ccc(Cc2cccc(Cl)c2)cc1
Show InChI InChI=1S/C34H42ClN3O/c1-24-7-5-8-25(2)33(24)34(39)36-17-15-32(16-18-36)37-19-20-38(26(3)23-37)27(4)30-13-11-28(12-14-30)21-29-9-6-10-31(35)22-29/h5-14,22,26-27,32H,15-21,23H2,1-4H3/t26-,27-/m0/s1
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45n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50103079
PNG
(CHEMBL303503 | [4-((S)-4-{(S)-1-[4-(Benzo[1,3]diox...)
Show SMILES C[C@H](N1CCN(C[C@@H]1C)C1CCN(CC1)C(=O)c1c(Cl)cccc1Cl)c1ccc(cc1)S(=O)(=O)c1ccc2OCOc2c1
Show InChI InChI=1S/C32H35Cl2N3O5S/c1-21-19-36(24-12-14-35(15-13-24)32(38)31-27(33)4-3-5-28(31)34)16-17-37(21)22(2)23-6-8-25(9-7-23)43(39,40)26-10-11-29-30(18-26)42-20-41-29/h3-11,18,21-22,24H,12-17,19-20H2,1-2H3/t21-,22-/m0/s1
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49n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of [125I]-labeled RANTES binding to C-C chemokine receptor type 5


Bioorg Med Chem Lett 11: 2143-6 (2001)


BindingDB Entry DOI: 10.7270/Q2VQ320K
More data for this
Ligand-Target Pair
C-C chemokine receptor type 5


(Homo sapiens (Human))
BDBM50104960
PNG
((2,6-Dimethyl-phenyl)-{4-[4-(4-iodo-benzyl)-pipera...)
Show SMILES Cc1cccc(C)c1C(=O)N1CCC(C)(CC1)N1CCN(Cc2ccc(I)cc2)CC1
Show InChI InChI=1S/C26H34IN3O/c1-20-5-4-6-21(2)24(20)25(31)29-13-11-26(3,12-14-29)30-17-15-28(16-18-30)19-22-7-9-23(27)10-8-22/h4-10H,11-19H2,1-3H3
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62n/an/an/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Binding affinity towards C-C chemokine receptor type 5


J Med Chem 44: 3343-6 (2001)


BindingDB Entry DOI: 10.7270/Q23X85X2
More data for this
Ligand-Target Pair
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