Found 21 hits Enz. Inhib. hit(s) with all data for entry = 50031795 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319434
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES CCO[C@H]1CC[C@H](CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)ncnc3C)C2=O)c2ccccc2)CC1 |r,wU:10.40,6.6,wD:3.2,(13.9,-8.06,;13.92,-6.52,;15.26,-5.76,;15.27,-4.22,;16.61,-3.46,;16.63,-1.92,;15.29,-1.14,;15.3,.4,;16.64,1.16,;16.57,2.7,;18.01,3.24,;18.97,2.04,;20.51,2.11,;21.23,3.48,;22.77,3.56,;23.6,2.25,;22.89,.87,;21.34,.81,;25.13,2.32,;24.35,3.65,;25.96,1.01,;27.49,1.07,;28.21,2.44,;27.38,3.74,;25.84,3.68,;29.75,2.5,;30.46,3.86,;30.57,1.19,;32.1,1.26,;32.81,2.63,;32.92,-.04,;32.21,-1.41,;30.67,-1.47,;29.85,-.17,;28.31,-.22,;18.12,.75,;18.67,-.69,;18.79,4.57,;20.33,4.56,;21.11,5.89,;20.34,7.22,;18.8,7.23,;18.03,5.9,;13.96,-1.9,;13.95,-3.44,)| Show InChI InChI=1S/C36H52N6O3/c1-5-45-31-13-11-28(12-14-31)23-40-24-32(29-9-7-6-8-10-29)42(35(40)44)30-15-19-41(20-16-30)36(4)17-21-39(22-18-36)34(43)33-26(2)37-25-38-27(33)3/h6-10,25,28,30-32H,5,11-24H2,1-4H3/t28-,31-,32-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 6 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319451
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(CCC2CCOCC2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C34H48N6O3/c1-25-31(26(2)36-24-35-25)32(41)37-19-14-34(3,15-20-37)39-17-10-29(11-18-39)40-30(28-7-5-4-6-8-28)23-38(33(40)42)16-9-27-12-21-43-22-13-27/h4-8,24,27,29-30H,9-23H2,1-3H3/t30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319447
((R)-4,6-dimethyl-5-(4'-methyl-4-(2-oxo-5-phenyl-3-...)Show SMILES Cc1cc(nc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(CC2CCOCC2)C1=O)c1ccccc1)C#N |r| Show InChI InChI=1S/C35H46N6O3/c1-25-21-29(22-36)37-26(2)32(25)33(42)38-17-13-35(3,14-18-38)40-15-9-30(10-16-40)41-31(28-7-5-4-6-8-28)24-39(34(41)43)23-27-11-19-44-20-12-27/h4-8,21,27,30-31H,9-20,23-24H2,1-3H3/t31-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319442
((R)-4,6-dimethyl-5-(4'-methyl-4-(2-oxo-5-(pyridin-...)Show SMILES Cc1cc(nc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@H](CN(CC2CCOCC2)C1=O)c1ccccn1)C#N |r| Show InChI InChI=1S/C34H45N7O3/c1-24-20-27(21-35)37-25(2)31(24)32(42)38-16-11-34(3,12-17-38)40-14-7-28(8-15-40)41-30(29-6-4-5-13-36-29)23-39(33(41)43)22-26-9-18-44-19-10-26/h4-6,13,20,26,28,30H,7-12,14-19,22-23H2,1-3H3/t30-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 12 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319448
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(C[C@H]2CC[C@H](O)CC2)C1=O)c1ccccc1 |r,wU:24.41,28.30,wD:31.34,(8.99,-8.35,;8.27,-9.72,;9.1,-11.01,;8.38,-12.38,;6.84,-12.44,;6.02,-11.14,;4.48,-11.2,;6.74,-9.78,;5.92,-8.48,;6.64,-7.12,;4.38,-8.54,;3.66,-9.9,;2.13,-9.96,;1.31,-8.66,;.52,-7.32,;2.01,-7.3,;3.56,-7.24,;-.23,-8.73,;-1.06,-7.42,;-2.6,-7.5,;-3.31,-8.87,;-2.49,-10.17,;-.94,-10.1,;-4.85,-8.94,;-5.81,-7.74,;-7.25,-8.28,;-7.19,-9.82,;-8.52,-10.58,;-8.53,-12.12,;-7.2,-12.89,;-7.21,-14.44,;-8.56,-15.2,;-8.57,-16.74,;-9.88,-14.41,;-9.87,-12.88,;-5.7,-10.23,;-5.16,-11.67,;-5.04,-6.41,;-3.49,-6.42,;-2.72,-5.09,;-3.48,-3.75,;-5.03,-3.75,;-5.8,-5.08,)| Show InChI InChI=1S/C34H48N6O3/c1-24-31(25(2)36-23-35-24)32(42)37-19-15-34(3,16-20-37)39-17-13-28(14-18-39)40-30(27-7-5-4-6-8-27)22-38(33(40)43)21-26-9-11-29(41)12-10-26/h4-8,23,26,28-30,41H,9-22H2,1-3H3/t26-,29-,30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319453
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(CC2CCOCC2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C33H46N6O3/c1-24-30(25(2)35-23-34-24)31(40)36-17-13-33(3,14-18-36)38-15-9-28(10-16-38)39-29(27-7-5-4-6-8-27)22-37(32(39)41)21-26-11-19-42-20-12-26/h4-8,23,26,28-29H,9-22H2,1-3H3/t29-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319446
((R)-4,6-dimethyl-5-(4'-methyl-4-(2-oxo-5-phenyl-3-...)Show SMILES Cc1cc(nc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1ccccc1)C#N |r| Show InChI InChI=1S/C34H44N6O3/c1-24-21-27(22-35)36-25(2)31(24)32(41)37-17-13-34(3,14-18-37)38-15-9-29(10-16-38)40-30(26-7-5-4-6-8-26)23-39(33(40)42)28-11-19-43-20-12-28/h4-8,21,28-30H,9-20,23H2,1-3H3/t30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319443
((R)-4,6-dimethyl-5-(4'-methyl-4-(3-methyl-2-oxo-5-...)Show SMILES CN1C[C@H](N(C2CCN(CC2)C2(C)CCN(CC2)C(=O)c2c(C)cc(nc2C)C#N)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C30H38N6O2/c1-21-18-24(19-31)32-22(2)27(21)28(37)34-16-12-30(3,13-17-34)35-14-10-25(11-15-35)36-26(20-33(4)29(36)38)23-8-6-5-7-9-23/h5-9,18,25-26H,10-17,20H2,1-4H3/t26-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319441
(5-(4-((R)-3-((trans-4-ethoxycyclohexyl)methyl)-2-o...)Show SMILES CCO[C@H]1CC[C@H](CN2C[C@@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)cc(nc3C)C#N)C2=O)c2ccccn2)CC1 |r,wU:6.6,wD:10.42,3.2,(15.1,-8.75,;15.11,-7.21,;16.45,-6.45,;16.46,-4.91,;17.8,-4.14,;17.81,-2.6,;16.47,-1.82,;16.47,-.28,;17.81,.48,;17.74,2.02,;19.18,2.56,;20.14,1.36,;21.68,1.43,;22.39,2.8,;23.94,2.88,;24.77,1.57,;24.05,.2,;22.51,.13,;26.3,1.64,;25.52,2.98,;27.12,.34,;28.65,.4,;29.37,1.76,;28.55,3.06,;27.01,3,;30.91,1.82,;31.63,3.18,;31.73,.52,;33.27,.58,;33.98,1.95,;34.09,-.71,;33.37,-2.08,;31.83,-2.14,;31.01,-.84,;29.47,-.9,;34.2,-3.39,;35.02,-4.7,;19.29,.07,;19.83,-1.37,;19.96,3.89,;19.19,5.22,;19.96,6.55,;21.51,6.55,;22.28,5.21,;21.5,3.88,;15.13,-2.59,;15.12,-4.13,)| Show InChI InChI=1S/C37H51N7O3/c1-5-47-31-11-9-28(10-12-31)24-42-25-33(32-8-6-7-17-39-32)44(36(42)46)30-13-18-43(19-14-30)37(4)15-20-41(21-16-37)35(45)34-26(2)22-29(23-38)40-27(34)3/h6-8,17,22,28,30-31,33H,5,9-16,18-21,24-25H2,1-4H3/t28-,31-,33-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 25 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319449
((R)-methyl 4-((3-(1'-(4,6-dimethylpyrimidine-5-car...)Show SMILES COC(=O)N1CCC(CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)ncnc3C)C2=O)c2ccccc2)CC1 |r| Show InChI InChI=1S/C35H49N7O4/c1-25-31(26(2)37-24-36-25)32(43)38-20-14-35(3,15-21-38)41-18-12-29(13-19-41)42-30(28-8-6-5-7-9-28)23-40(33(42)44)22-27-10-16-39(17-11-27)34(45)46-4/h5-9,24,27,29-30H,10-23H2,1-4H3/t30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319445
((R)-4-((3-(1'-(6-cyano-2,4-dimethylnicotinoyl)-4'-...)Show SMILES CNC(=O)N1CCC(CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)cc(nc3C)C#N)C2=O)c2ccccc2)CC1 |r| Show InChI InChI=1S/C37H50N8O3/c1-26-22-30(23-38)40-27(2)33(26)34(46)41-20-14-37(3,15-21-41)44-18-12-31(13-19-44)45-32(29-8-6-5-7-9-29)25-43(36(45)48)24-28-10-16-42(17-11-28)35(47)39-4/h5-9,22,28,31-32H,10-21,24-25H2,1-4H3,(H,39,47)/t32-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 26 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319452
((S)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@H](CN(CC2CCOCC2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C33H46N6O3/c1-24-30(25(2)35-23-34-24)31(40)36-17-13-33(3,14-18-36)38-15-9-28(10-16-38)39-29(27-7-5-4-6-8-27)22-37(32(39)41)21-26-11-19-42-20-12-26/h4-8,23,26,28-29H,9-22H2,1-3H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319436
((R)-4-((3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-...)Show SMILES CNC(=O)N1CCC(CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)ncnc3C)C2=O)c2ccccc2)CC1 |r| Show InChI InChI=1S/C35H50N8O3/c1-25-31(26(2)38-24-37-25)32(44)39-20-14-35(3,15-21-39)42-18-12-29(13-19-42)43-30(28-8-6-5-7-9-28)23-41(34(43)46)22-27-10-16-40(17-11-27)33(45)36-4/h5-9,24,27,29-30H,10-23H2,1-4H3,(H,36,45)/t30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 32 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319444
(5-(4-((R)-3-((trans-4-hydroxycyclohexyl)methyl)-2-...)Show SMILES Cc1cc(nc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(C[C@H]2CC[C@H](O)CC2)C1=O)c1ccccc1)C#N |r,wU:24.41,28.30,wD:31.34,(3.97,-35.31,;5.51,-35.25,;6.33,-36.55,;7.87,-36.49,;8.58,-35.12,;7.76,-33.83,;8.47,-32.46,;6.23,-33.89,;5.41,-32.59,;6.12,-31.23,;3.87,-32.65,;3.15,-34.01,;1.62,-34.07,;.79,-32.77,;.01,-31.43,;1.5,-31.41,;3.04,-31.35,;-.74,-32.84,;-1.57,-31.53,;-3.11,-31.6,;-3.83,-32.98,;-3,-34.28,;-1.45,-34.21,;-5.37,-33.05,;-6.33,-31.85,;-7.77,-32.39,;-7.7,-33.93,;-9.04,-34.69,;-9.05,-36.23,;-7.71,-37,;-7.73,-38.55,;-9.07,-39.31,;-9.08,-40.85,;-10.39,-38.52,;-10.38,-36.99,;-6.22,-34.34,;-5.67,-35.78,;-5.55,-30.52,;-4.01,-30.53,;-3.23,-29.2,;-4,-27.86,;-5.54,-27.86,;-6.31,-29.19,;8.69,-37.8,;9.51,-39.11,)| Show InChI InChI=1S/C36H48N6O3/c1-25-21-29(22-37)38-26(2)33(25)34(44)39-19-15-36(3,16-20-39)41-17-13-30(14-18-41)42-32(28-7-5-4-6-8-28)24-40(35(42)45)23-27-9-11-31(43)12-10-27/h4-8,21,27,30-32,43H,9-20,23-24H2,1-3H3/t27-,31-,32-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319437
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(CC2CCN(CC2)S(C)(=O)=O)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C34H49N7O4S/c1-25-31(26(2)36-24-35-25)32(42)37-20-14-34(3,15-21-37)39-16-12-29(13-17-39)41-30(28-8-6-5-7-9-28)23-38(33(41)43)22-27-10-18-40(19-11-27)46(4,44)45/h5-9,24,27,29-30H,10-23H2,1-4H3/t30-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319440
(CHEMBL1083437 | rac-4-butyl-3-(1'-(4,6-dimethylpyr...)Show SMILES CCCCC1CN(CC2CCOCC2)C(=O)N1C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C31H50N6O3/c1-5-6-7-27-21-35(20-25-10-18-40-19-11-25)30(39)37(27)26-8-14-36(15-9-26)31(4)12-16-34(17-13-31)29(38)28-23(2)32-22-33-24(28)3/h22,25-27H,5-21H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 43 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319435
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES CO[C@H]1CC[C@H](CN2C[C@H](N(C3CCN(CC3)C3(C)CCN(CC3)C(=O)c3c(C)ncnc3C)C2=O)c2ccccc2)CC1 |r,wU:9.39,5.5,wD:2.1,(-10.68,-6.97,;-9.34,-6.21,;-9.33,-4.68,;-7.98,-3.91,;-7.97,-2.37,;-9.3,-1.6,;-9.29,-.06,;-7.96,.71,;-8.02,2.24,;-6.58,2.78,;-5.62,1.59,;-4.08,1.65,;-3.37,3.03,;-1.83,3.1,;-1,1.79,;-1.71,.42,;-3.26,.36,;.54,1.86,;-.25,3.2,;1.36,.56,;2.89,.62,;3.61,1.98,;2.79,3.29,;1.24,3.23,;5.15,2.04,;5.87,3.4,;5.97,.74,;7.5,.81,;8.22,2.17,;8.33,-.49,;7.61,-1.86,;6.07,-1.92,;5.25,-.62,;3.71,-.68,;-6.47,.29,;-5.93,-1.15,;-5.81,4.11,;-4.26,4.1,;-3.49,5.43,;-4.25,6.77,;-5.8,6.77,;-6.57,5.44,;-10.64,-2.36,;-10.65,-3.89,)| Show InChI InChI=1S/C35H50N6O3/c1-25-32(26(2)37-24-36-25)33(42)38-20-16-35(3,17-21-38)40-18-14-29(15-19-40)41-31(28-8-6-5-7-9-28)23-39(34(41)43)22-27-10-12-30(44-4)13-11-27/h5-9,24,27,29-31H,10-23H2,1-4H3/t27-,30-,31-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 62 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319438
(CHEMBL1085723 | rac-5-(4-(5-butyl-2-oxo-3-(tetrahy...)Show SMILES CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)cc(nc1C)C#N Show InChI InChI=1S/C32H48N6O3/c1-5-6-7-28-22-37(26-10-18-41-19-11-26)31(40)38(28)27-8-14-36(15-9-27)32(4)12-16-35(17-13-32)30(39)29-23(2)20-25(21-33)34-24(29)3/h20,26-28H,5-19,22H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319439
(CHEMBL1082487 | rac-4-butyl-3-(1'-(4,6-dimethylpyr...)Show SMILES CCCCC1CN(C2CCOCC2)C(=O)N1C1CCN(CC1)C1(C)CCN(CC1)C(=O)c1c(C)ncnc1C Show InChI InChI=1S/C30H48N6O3/c1-5-6-7-26-20-35(24-10-18-39-19-11-24)29(38)36(26)25-8-14-34(15-9-25)30(4)12-16-33(17-13-30)28(37)27-22(2)31-21-32-23(27)3/h21,24-26H,5-20H2,1-4H3 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319450
((R)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@@H](CN(C2CCOCC2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C32H44N6O3/c1-23-29(24(2)34-22-33-23)30(39)35-17-13-32(3,14-18-35)36-15-9-27(10-16-36)38-28(25-7-5-4-6-8-25)21-37(31(38)40)26-11-19-41-20-12-26/h4-8,22,26-28H,9-21H2,1-3H3/t28-/m0/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 90 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50319452
((S)-3-(1'-(4,6-dimethylpyrimidine-5-carbonyl)-4'-m...)Show SMILES Cc1ncnc(C)c1C(=O)N1CCC(C)(CC1)N1CCC(CC1)N1[C@H](CN(CC2CCOCC2)C1=O)c1ccccc1 |r| Show InChI InChI=1S/C33H46N6O3/c1-24-30(25(2)35-23-34-24)31(40)36-17-13-33(3,14-18-36)38-15-9-28(10-16-38)39-29(27-7-5-4-6-8-27)22-37(32(39)41)21-26-11-19-42-20-12-26/h4-8,23,26,28-29H,9-22H2,1-3H3/t29-/m1/s1 | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >500 | n/a | n/a | n/a | n/a | n/a | n/a |
Roche Palo Alto LLC
Curated by ChEMBL
| Assay Description
Binding affinity at CCR5 receptor by radiolabelled RANTES binding assay |
Bioorg Med Chem Lett 20: 3219-22 (2010)
Article DOI: 10.1016/j.bmcl.2010.04.077
BindingDB Entry DOI: 10.7270/Q2FT8M63 |
More data for this
Ligand-Target Pair | |
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