Found 190 hits with Last Name = 'salvo' and Initial = 'jd' 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 |
|---|
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179771
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:20.21,wD:23.28,(6.45,-8.51,;5.13,-9.29,;4.34,-7.96,;5.91,-10.61,;3.8,-10.07,;2.46,-9.32,;1.15,-10.11,;1.15,-11.64,;2.49,-12.4,;3.82,-11.62,;2.5,-13.94,;2.49,-15.48,;4.04,-13.94,;.96,-13.95,;-.36,-9.8,;-1,-8.4,;-2.53,-8.57,;-2.84,-10.08,;-1.5,-10.84,;-1.33,-12.37,;-4.16,-10.86,;-2.83,-11.64,;-2.83,-13.18,;-4.16,-13.94,;-5.49,-13.18,;-5.49,-11.64,;-4.16,-15.48,;-5.5,-16.25,;-5.5,-17.78,;-4.18,-18.55,;-5.51,-19.32,;-5.2,-20.82,;-3.67,-20.99,;-3.04,-19.59,;-2.83,-17.79,;-2.83,-16.24,;-5.51,-10.09,;-5.51,-8.54,;-6.85,-7.77,;-8.19,-8.55,;-8.18,-10.1,;-6.84,-10.87,)| Show InChI InChI=1S/C32H36F6N2O2/c33-31(34,35)24-18-22(19-25(20-24)32(36,37)38)27-8-14-40(28(27)41)30(23-4-2-1-3-5-23)9-6-26(7-10-30)39-15-11-29(12-16-39)13-17-42-21-29/h1-5,18-20,26-27H,6-17,21H2/t26-,27?,30- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 327 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179768
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...)Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)| Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 364 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141931
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1 Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179773
(2-(3,5-bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(-1.44,6.48,;-1.42,4.94,;-2.75,4.16,;-2.74,2.62,;-4.09,4.92,;-5.41,4.15,;-4.09,3.37,;-4.09,1.83,;-5.41,1.07,;-6.74,1.83,;-6.74,3.37,;-5.41,-.47,;-6.75,-1.24,;-6.75,-2.78,;-5.43,-3.55,;-6.77,-4.31,;-6.45,-5.82,;-4.92,-5.99,;-4.29,-4.59,;-4.09,-2.79,;-4.08,-1.24,;-6.76,4.92,;-6.76,6.47,;-8.1,7.24,;-9.44,6.46,;-9.43,4.9,;-8.09,4.14,;-.08,4.18,;1.23,4.97,;2.57,4.22,;2.59,2.67,;1.26,1.89,;-.08,2.65,;1.27,.35,;1.26,-1.18,;2.81,.35,;-.27,.34,;3.9,5,;5.22,5.79,;3.11,6.33,;4.68,3.68,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)/t21?,26-,29- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 787 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179772
(3-(3,5-bis-trifluoromethyl-phenyl)-1-[4-(2-oxa-8-a...)Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1 |wU:21.22,wD:24.29,(25.64,-8.51,;24.32,-9.29,;23.54,-7.97,;25.11,-10.61,;23,-10.08,;21.66,-9.32,;20.34,-10.11,;20.35,-11.65,;21.68,-12.4,;23.01,-11.62,;21.7,-13.94,;21.68,-15.48,;23.24,-13.94,;20.16,-13.95,;18.99,-9.37,;18.99,-7.83,;17.66,-7.05,;16.33,-7.83,;16.33,-9.37,;17.66,-10.13,;17.68,-11.67,;15.01,-10.15,;16.34,-10.93,;16.34,-12.47,;15.01,-13.23,;13.68,-12.47,;13.68,-10.93,;15.01,-14.77,;13.67,-15.54,;13.67,-17.07,;15,-17.85,;13.66,-18.61,;13.97,-20.12,;15.5,-20.29,;16.13,-18.88,;16.34,-17.08,;16.34,-15.54,;13.67,-9.38,;13.67,-7.83,;12.32,-7.06,;10.98,-7.84,;10.99,-9.4,;12.34,-10.16,)| Show InChI InChI=1S/C33H38F6N2O2/c34-32(35,36)25-19-23(20-26(21-25)33(37,38)39)28-7-4-15-41(29(28)42)31(24-5-2-1-3-6-24)10-8-27(9-11-31)40-16-12-30(13-17-40)14-18-43-22-30/h1-3,5-6,19-21,27-28H,4,7-18,22H2/t27-,28?,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 798 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179770
(3-(3,5-bis-trifluoromethyl-phenyl)-3-hydroxy-1-[4-...)Show SMILES OC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-.05,5.3,;-1.13,4.2,;-1.77,5.6,;-3.3,5.43,;-3.61,3.92,;-2.27,3.16,;-2.1,1.63,;-4.93,3.14,;-3.6,2.36,;-3.6,.82,;-4.93,.06,;-6.26,.82,;-6.26,2.36,;-4.93,-1.48,;-6.27,-2.25,;-6.27,-3.78,;-4.95,-4.55,;-6.28,-5.32,;-5.97,-6.82,;-4.44,-6.99,;-3.81,-5.59,;-3.6,-3.79,;-3.6,-2.24,;-6.28,3.91,;-6.28,5.46,;-7.62,6.23,;-8.96,5.45,;-8.95,3.9,;-7.61,3.13,;.38,3.89,;1.69,4.68,;3.03,3.93,;3.05,2.38,;1.72,1.6,;.38,2.36,;1.73,.06,;1.72,-1.48,;3.27,.06,;.19,.05,;4.36,4.71,;5.68,5.49,;3.57,6.04,;5.14,3.39,)| Show InChI InChI=1S/C32H36F6N2O3/c33-31(34,35)24-18-23(19-25(20-24)32(36,37)38)30(42)12-16-40(27(30)41)29(22-4-2-1-3-5-22)8-6-26(7-9-29)39-14-10-28(11-15-39)13-17-43-21-28/h1-5,18-20,26,42H,6-17,21H2/t26-,29-,30? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 862 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179769
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methoxy-1-[4-...)Show SMILES COC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:8.8,wD:11.15,(-3.15,-27.7,;-2.75,-29.19,;-3.83,-30.29,;-4.47,-28.88,;-6,-29.06,;-6.31,-30.57,;-4.97,-31.33,;-4.8,-32.86,;-7.63,-31.34,;-6.3,-32.12,;-6.3,-33.66,;-7.63,-34.42,;-8.96,-33.66,;-8.96,-32.12,;-7.63,-35.96,;-8.97,-36.73,;-8.97,-38.27,;-7.65,-39.04,;-8.98,-39.8,;-8.67,-41.31,;-7.14,-41.48,;-6.51,-40.08,;-6.3,-38.28,;-6.3,-36.73,;-8.98,-30.57,;-8.98,-29.02,;-10.32,-28.25,;-11.67,-29.03,;-11.65,-30.59,;-10.31,-31.35,;-2.32,-30.6,;-1.01,-29.81,;.33,-30.56,;.35,-32.11,;-.98,-32.89,;-2.32,-32.13,;-.97,-34.43,;-.98,-35.96,;.57,-34.43,;-2.51,-34.44,;1.66,-29.78,;2.98,-28.99,;.87,-28.45,;2.45,-31.1,)| Show InChI InChI=1S/C33H38F6N2O3/c1-43-31(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)13-17-41(28(31)42)30(23-5-3-2-4-6-23)9-7-27(8-10-30)40-15-11-29(12-16-40)14-18-44-22-29/h2-6,19-21,27H,7-18,22H2,1H3/t27-,30-,31? | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 947 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179777
(3-(3,5-bis(trifluoromethyl)phenyl)-1-((1r,4r)-4-(d...)Show SMILES CN(C)[C@H]1CC[C@@](CC1)(N1CCC(C1=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:6.9,wD:3.2,(12.76,-1.5,;14.09,-.73,;15.43,-1.5,;14.09,.81,;15.42,1.57,;15.42,3.11,;14.09,3.89,;12.76,3.11,;12.76,1.57,;15.42,4.67,;15.72,6.18,;17.25,6.35,;17.89,4.95,;16.76,3.91,;16.93,2.38,;19.4,4.64,;20.72,5.43,;22.06,4.67,;22.07,3.12,;20.74,2.34,;19.41,3.1,;20.76,.8,;20.74,-.73,;22.3,.8,;19.22,.8,;23.38,5.46,;24.7,6.24,;22.6,6.78,;24.17,4.13,;12.75,4.66,;12.75,6.21,;11.4,6.98,;10.06,6.2,;10.07,4.64,;11.42,3.88,)| Show InChI InChI=1S/C26H28F6N2O/c1-33(2)21-8-11-24(12-9-21,18-6-4-3-5-7-18)34-13-10-22(23(34)35)17-14-19(25(27,28)29)16-20(15-17)26(30,31)32/h3-7,14-16,21-22H,8-13H2,1-2H3/t21-,22?,24- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 984 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141911
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethyl-2H...)Show SMILES CCn1nc(Cc2ccc(cc2)C#N)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C35H44FN5O2/c1-5-41-32(19-30(38-41)17-24-9-11-25(20-37)12-10-24)26-13-15-39(16-14-26)21-28-22-40(33(34(42)43)35(2,3)4)23-31(28)27-7-6-8-29(36)18-27/h6-12,18-19,26,28,31,33H,5,13-17,21-23H2,1-4H3,(H,42,43)/t28-,31+,33-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179778
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(-1.74,-10.05,;-2.5,-11.39,;-3.14,-9.98,;-4.67,-10.16,;-4.98,-11.67,;-3.64,-12.43,;-3.47,-13.96,;-6.3,-12.44,;-4.97,-13.22,;-4.97,-14.76,;-6.3,-15.52,;-7.63,-14.76,;-7.63,-13.22,;-6.3,-17.06,;-7.64,-17.84,;-7.64,-19.39,;-6.3,-20.15,;-4.97,-19.37,;-3.63,-20.14,;-4.97,-17.84,;-6.29,-21.69,;-7.63,-22.46,;-7.62,-24,;-6.28,-24.77,;-4.95,-23.98,;-4.96,-22.45,;-7.65,-11.67,;-7.65,-10.12,;-8.99,-9.35,;-10.33,-10.13,;-10.32,-11.69,;-8.98,-12.45,;-.99,-11.7,;.32,-10.91,;1.66,-11.66,;1.68,-13.21,;.35,-13.99,;-.99,-13.23,;.36,-15.53,;.35,-17.06,;1.9,-15.53,;-1.18,-15.54,;2.99,-10.88,;4.31,-10.09,;2.2,-9.55,;3.78,-12.2,)| Show InChI InChI=1S/C35H35F6N3O2/c1-32(25-20-26(34(36,37)38)22-27(21-25)35(39,40)41)16-17-44(31(32)46)33(24-8-4-2-5-9-24)14-12-28(13-15-33)42-18-19-43(30(45)23-42)29-10-6-3-7-11-29/h2-11,20-22,28H,12-19,23H2,1H3/t28-,32?,33- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.95E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179774
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:20.21,wD:23.28,(4.25,-27.42,;2.93,-28.2,;2.14,-26.88,;3.71,-29.53,;1.6,-28.99,;.26,-28.24,;-1.06,-29.02,;-1.05,-30.56,;.29,-31.32,;1.62,-30.54,;.3,-32.86,;.29,-34.39,;1.84,-32.86,;-1.24,-32.87,;-2.56,-28.72,;-3.2,-27.31,;-4.73,-27.49,;-5.04,-29,;-3.7,-29.76,;-3.53,-31.29,;-6.36,-29.77,;-5.03,-30.55,;-5.03,-32.09,;-6.36,-32.85,;-7.69,-32.09,;-7.69,-30.55,;-6.36,-34.39,;-7.7,-35.17,;-7.7,-36.72,;-6.36,-37.48,;-5.03,-36.7,;-3.7,-37.47,;-5.03,-35.17,;-6.36,-39.02,;-7.69,-39.79,;-7.68,-41.33,;-6.35,-42.1,;-5.01,-41.31,;-5.02,-39.78,;-7.71,-29,;-7.71,-27.45,;-9.05,-26.68,;-10.39,-27.46,;-10.38,-29.02,;-9.04,-29.78,)| Show InChI InChI=1S/C34H33F6N3O2/c35-33(36,37)25-19-23(20-26(21-25)34(38,39)40)29-13-16-43(31(29)45)32(24-7-3-1-4-8-24)14-11-27(12-15-32)41-17-18-42(30(44)22-41)28-9-5-2-6-10-28/h1-10,19-21,27,29H,11-18,22H2/t27-,29?,32- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141908
((R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2-eth...)Show SMILES CCn1nc(Cc2ccc(cc2)C(C)(C)C)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C38H53FN4O2/c1-8-43-34(22-32(40-43)20-26-12-14-30(15-13-26)37(2,3)4)27-16-18-41(19-17-27)23-29-24-42(35(36(44)45)38(5,6)7)25-33(29)28-10-9-11-31(39)21-28/h9-15,21-22,27,29,33,35H,8,16-20,23-25H2,1-7H3,(H,44,45)/t29-,33+,35-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141905
((R)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl...)Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C40H49FN4O2/c1-5-45-37(24-35(42-45)22-28-14-16-30(17-15-28)29-10-7-6-8-11-29)31-18-20-43(21-19-31)25-33-26-44(38(39(46)47)40(2,3)4)27-36(33)32-12-9-13-34(41)23-32/h6-17,23-24,31,33,36,38H,5,18-22,25-27H2,1-4H3,(H,46,47)/t33-,36+,38-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179775
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-3...)Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1Cl)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.77,-10.25,;21.01,-11.59,;20.37,-10.19,;18.84,-10.36,;18.53,-11.87,;19.87,-12.63,;20.05,-14.16,;17.21,-12.65,;18.54,-13.42,;18.54,-14.96,;17.21,-15.73,;15.88,-14.96,;15.88,-13.42,;17.21,-17.27,;15.87,-18.04,;15.87,-19.59,;17.21,-20.35,;18.54,-19.58,;19.88,-20.34,;18.54,-18.04,;17.22,-21.89,;15.89,-22.66,;15.89,-24.2,;17.23,-24.97,;18.56,-24.19,;18.55,-22.65,;19.88,-21.87,;15.87,-11.88,;15.87,-10.33,;14.52,-9.56,;13.18,-10.33,;13.19,-11.89,;14.54,-12.66,;22.52,-11.9,;23.84,-11.11,;25.18,-11.86,;25.19,-13.41,;23.86,-14.19,;22.52,-13.43,;23.87,-15.73,;23.86,-17.26,;25.41,-15.73,;22.33,-15.74,;26.5,-11.08,;27.82,-10.3,;25.72,-9.75,;27.29,-12.4,)| Show InChI InChI=1S/C35H34ClF6N3O2/c1-32(24-19-25(34(37,38)39)21-26(20-24)35(40,41)42)15-16-45(31(32)47)33(23-7-3-2-4-8-23)13-11-27(12-14-33)43-17-18-44(30(46)22-43)29-10-6-5-9-28(29)36/h2-10,19-21,27H,11-18,22H2,1H3/t27-,32?,33- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.99E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141978
((2R,4S)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-e...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)-c3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C40H49FN4O2/c1-4-28(3)39(40(46)47)44-26-34(37(27-44)33-12-9-13-35(41)23-33)25-43-20-18-32(19-21-43)38-24-36(42-45(38)5-2)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30/h6-17,23-24,28,32,34,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,34-,37+,39+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141935
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30+,35-,37-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141951
((R)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-2-et...)Show SMILES CCn1nc(Cc2ccc(OC3CCC3)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C38H51FN4O3/c1-5-43-35(22-31(40-43)20-26-12-14-33(15-13-26)46-32-10-7-11-32)27-16-18-41(19-17-27)23-29-24-42(36(37(44)45)38(2,3)4)25-34(29)28-8-6-9-30(39)21-28/h6,8-9,12-15,21-22,27,29,32,34,36H,5,7,10-11,16-20,23-25H2,1-4H3,(H,44,45)/t29-,34+,36-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179779
(2-(3,5-bis(trifluoromethyl)phenyl)-N-((1r,4r)-4-(3...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(16.42,-28.4,;16.42,-29.94,;15.09,-30.71,;15.11,-32.24,;13.76,-29.94,;12.44,-30.72,;13.76,-31.5,;13.76,-33.04,;12.44,-33.8,;11.11,-33.04,;11.11,-31.5,;12.44,-35.34,;11.1,-36.11,;11.1,-37.64,;12.42,-38.42,;13.76,-37.65,;15.09,-38.43,;13.77,-36.11,;12.42,-39.95,;11.08,-40.72,;11.07,-42.25,;12.4,-43.03,;13.74,-42.26,;13.74,-40.73,;11.09,-29.95,;11.09,-28.4,;9.75,-27.63,;8.41,-28.41,;8.42,-29.97,;9.76,-30.73,;17.77,-30.68,;19.08,-29.9,;20.42,-30.65,;20.44,-32.2,;19.11,-32.98,;17.77,-32.22,;19.12,-34.52,;19.11,-36.05,;20.66,-34.52,;17.58,-34.52,;21.75,-29.86,;23.07,-29.08,;20.96,-28.54,;22.53,-31.19,)| Show InChI InChI=1S/C33H33F6N3O2/c1-22(23-18-25(32(34,35)36)20-26(19-23)33(37,38)39)30(44)40-31(24-8-4-2-5-9-24)14-12-27(13-15-31)41-16-17-42(29(43)21-41)28-10-6-3-7-11-28/h2-11,18-20,22,27H,12-17,21H2,1H3,(H,40,44)/t22?,27-,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.71E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141913
((2R,4S)-2-[(2S,3S)-3-(4-{2-Ethyl-5-[4-(2,2,2-trifl...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OCC(F)(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C36H46F4N4O3/c1-4-24(3)34(35(45)46)43-21-28(32(22-43)27-7-6-8-29(37)18-27)20-42-15-13-26(14-16-42)33-19-30(41-44(33)5-2)17-25-9-11-31(12-10-25)47-23-36(38,39)40/h6-12,18-19,24,26,28,32,34H,4-5,13-17,20-23H2,1-3H3,(H,45,46)/t24-,28-,32+,34+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141941
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-tert-Butoxy-benzyl)-...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(C)(C)C)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H53FN4O3/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-31(39)21-29)23-41-18-16-28(17-19-41)35-22-32(40-43(35)8-2)20-27-12-14-33(15-13-27)46-38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30+,34-,36-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141906
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyclobutoxy-benzyl)-...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CCC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H51FN4O3/c1-4-26(3)37(38(44)45)42-24-30(35(25-42)29-8-6-9-31(39)21-29)23-41-18-16-28(17-19-41)36-22-32(40-43(36)5-2)20-27-12-14-34(15-13-27)46-33-10-7-11-33/h6,8-9,12-15,21-22,26,28,30,33,35,37H,4-5,7,10-11,16-20,23-25H2,1-3H3,(H,44,45)/t26-,30-,35+,37+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141973
(2-[3-{4-[2-Ethyl-5-(4-trifluoromethoxy-benzyl)-2H-...)Show SMILES CCn1nc(Cc2ccc(OC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C35H44F4N4O3/c1-5-43-31(19-28(40-43)17-23-9-11-29(12-10-23)46-35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-27(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,32-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50179776
(4-((1r,4r)-4-(3-(3,5-bis(trifluoromethyl)phenyl)-2...)Show SMILES FC(F)(F)c1cc(cc(c1)C(F)(F)F)C1CCCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCN(C(=O)C1)c1ccccc1)c1ccccc1 |wU:21.22,wD:24.29,(26.35,-27.81,;25.03,-28.59,;24.24,-27.26,;25.82,-29.91,;23.7,-29.37,;22.36,-28.62,;21.05,-29.41,;21.05,-30.94,;22.39,-31.7,;23.72,-30.92,;22.4,-33.24,;22.39,-34.77,;23.94,-33.24,;20.86,-33.25,;19.7,-28.67,;19.7,-27.13,;18.37,-26.35,;17.04,-27.13,;17.04,-28.67,;18.37,-29.43,;18.39,-30.97,;15.72,-29.45,;17.05,-30.22,;17.05,-31.76,;15.72,-32.53,;14.39,-31.76,;14.39,-30.22,;15.72,-34.07,;14.38,-34.84,;14.38,-36.37,;15.7,-37.14,;17.05,-36.38,;18.37,-37.15,;17.05,-34.83,;15.7,-38.68,;14.36,-39.44,;14.35,-40.98,;15.68,-41.76,;17.02,-40.99,;17.02,-39.45,;14.37,-28.68,;14.37,-27.13,;13.03,-26.36,;11.69,-27.13,;11.7,-28.69,;13.04,-29.46,)| Show InChI InChI=1S/C35H35F6N3O2/c36-34(37,38)26-20-24(21-27(22-26)35(39,40)41)30-12-7-17-44(32(30)46)33(25-8-3-1-4-9-25)15-13-28(14-16-33)42-18-19-43(31(45)23-42)29-10-5-2-6-11-29/h1-6,8-11,20-22,28,30H,7,12-19,23H2/t28-,30?,33- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.53E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of labelled MK-499 from cloned channel hERG expressed in HEK cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141910
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropyl-be...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141979
((R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropoxy-benzy...)Show SMILES CCn1nc(Cc2ccc(OC(C)C)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C37H51FN4O3/c1-7-42-34(21-31(39-42)19-26-11-13-32(14-12-26)45-25(2)3)27-15-17-40(18-16-27)22-29-23-41(35(36(43)44)37(4,5)6)24-33(29)28-9-8-10-30(38)20-28/h8-14,20-21,25,27,29,33,35H,7,15-19,22-24H2,1-6H3,(H,43,44)/t29-,33+,35-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141984
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyano-benzyl)-2-ethy...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C#N)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C35H44FN5O2/c1-4-24(3)34(35(42)43)40-22-29(32(23-40)28-7-6-8-30(36)18-28)21-39-15-13-27(14-16-39)33-19-31(38-41(33)5-2)17-25-9-11-26(20-37)12-10-25/h6-12,18-19,24,27,29,32,34H,4-5,13-17,21-23H2,1-3H3,(H,42,43)/t24-,29+,32-,34-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141883
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1 |r| Show InChI InChI=1S/C33H43FN4O2/c1-4-38-31(19-29(35-38)17-24-9-6-5-7-10-24)25-13-15-36(16-14-25)20-27-21-37(32(23(2)3)33(39)40)22-30(27)26-11-8-12-28(34)18-26/h5-12,18-19,23,25,27,30,32H,4,13-17,20-22H2,1-3H3,(H,39,40)/t27-,30+,32+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141972
((R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-2-et...)Show SMILES CCn1nc(Cc2ccc(OC)c(OC)c2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C36H49FN4O4/c1-7-41-31(20-29(38-41)17-24-11-12-32(44-5)33(18-24)45-6)25-13-15-39(16-14-25)21-27-22-40(34(35(42)43)36(2,3)4)23-30(27)26-9-8-10-28(37)19-26/h8-12,18-20,25,27,30,34H,7,13-17,21-23H2,1-6H3,(H,42,43)/t27-,30+,34-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141874
((R)-2-((3S,4S)-3-((4-(3-benzyl-1-ethyl-1H-pyrazol-...)Show SMILES CCn1nc(Cc2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 |r| Show InChI InChI=1S/C34H45FN4O2/c1-5-39-31(20-29(36-39)18-24-10-7-6-8-11-24)25-14-16-37(17-15-25)21-27-22-38(32(33(40)41)34(2,3)4)23-30(27)26-12-9-13-28(35)19-26/h6-13,19-20,25,27,30,32H,5,14-18,21-23H2,1-4H3,(H,40,41)/t27-,30+,32-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141945
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Ethoxy-benzyl)-2-eth...)Show SMILES CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN(C[C@@H]4c4cccc(F)c4)[C@H]([C@@H](C)CC)C(O)=O)CC3)n(CC)n2)cc1 Show InChI InChI=1S/C36H49FN4O3/c1-5-25(4)35(36(42)43)40-23-29(33(24-40)28-9-8-10-30(37)20-28)22-39-17-15-27(16-18-39)34-21-31(38-41(34)6-2)19-26-11-13-32(14-12-26)44-7-3/h8-14,20-21,25,27,29,33,35H,5-7,15-19,22-24H2,1-4H3,(H,42,43)/t25-,29-,33+,35+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141914
((2R,4S)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28-,31+,35+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141875
((2R,3S)-2-[(2S,3S)-3-[4-(5-Benzyl-2-ethyl-2H-pyraz...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C34H45FN4O2/c1-4-24(3)33(34(40)41)38-22-28(31(23-38)27-12-9-13-29(35)19-27)21-37-16-14-26(15-17-37)32-20-30(36-39(32)5-2)18-25-10-7-6-8-11-25/h6-13,19-20,24,26,28,31,33H,4-5,14-18,21-23H2,1-3H3,(H,40,41)/t24-,28-,31+,33+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50141887
((2R,4R)-2-[(2S,3S)-3-{4-[5-(3,4-Dimethoxy-benzyl)-...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC)c(OC)c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C36H49FN4O4/c1-6-24(3)35(36(42)43)40-22-28(31(23-40)27-9-8-10-29(37)19-27)21-39-15-13-26(14-16-39)32-20-30(38-41(32)7-2)17-25-11-12-33(44-4)34(18-25)45-5/h8-12,18-20,24,26,28,31,35H,6-7,13-17,21-23H2,1-5H3,(H,42,43)/t24-,28+,31-,35-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1 |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141948
((R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-1-ylmeth...)Show SMILES CCn1nc(Cc2cccc3ccccc23)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C38H47FN4O2/c1-5-43-35(22-32(40-43)21-29-12-8-11-26-10-6-7-15-33(26)29)27-16-18-41(19-17-27)23-30-24-42(36(37(44)45)38(2,3)4)25-34(30)28-13-9-14-31(39)20-28/h6-15,20,22,27,30,34,36H,5,16-19,21,23-25H2,1-4H3,(H,44,45)/t30-,34+,36-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141904
((R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-2-ylmeth...)Show SMILES CCn1nc(Cc2ccc3ccccc3c2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C38H47FN4O2/c1-5-43-35(22-33(40-43)20-26-13-14-27-9-6-7-10-29(27)19-26)28-15-17-41(18-16-28)23-31-24-42(36(37(44)45)38(2,3)4)25-34(31)30-11-8-12-32(39)21-30/h6-14,19,21-22,28,31,34,36H,5,15-18,20,23-25H2,1-4H3,(H,44,45)/t31-,34+,36-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141990
((R)-Cyclohexyl-[(2S,3S)-3-{4-[5-(4-cyclopropoxy-be...)Show SMILES CCn1nc(Cc2ccc(OC3CC3)cc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1 Show InChI InChI=1S/C39H51FN4O3/c1-2-44-37(23-33(41-44)21-27-11-13-34(14-12-27)47-35-15-16-35)28-17-19-42(20-18-28)24-31-25-43(26-36(31)30-9-6-10-32(40)22-30)38(39(45)46)29-7-4-3-5-8-29/h6,9-14,22-23,28-29,31,35-36,38H,2-5,7-8,15-21,24-26H2,1H3,(H,45,46)/t31-,36+,38+/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141946
((2R,4R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-1-yl...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3cccc4ccccc34)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-31(35(25-42)29-13-9-14-32(39)20-29)23-41-18-16-28(17-19-41)36-22-33(40-43(36)5-2)21-30-12-8-11-27-10-6-7-15-34(27)30/h6-15,20,22,26,28,31,35,37H,4-5,16-19,21,23-25H2,1-3H3,(H,44,45)/t26-,31+,35-,37-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141937
((2R,4R)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-2-yl...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc4ccccc4c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-32(35(25-42)31-11-8-12-33(39)21-31)23-41-17-15-29(16-18-41)36-22-34(40-43(36)5-2)20-27-13-14-28-9-6-7-10-30(28)19-27/h6-14,19,21-22,26,29,32,35,37H,4-5,15-18,20,23-25H2,1-3H3,(H,44,45)/t26-,32+,35-,37-/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 | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141978
((2R,4S)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-e...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)-c3ccccc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C40H49FN4O2/c1-4-28(3)39(40(46)47)44-26-34(37(27-44)33-12-9-13-35(41)23-33)25-43-20-18-32(19-21-43)38-24-36(42-45(38)5-2)22-29-14-16-31(17-15-29)30-10-7-6-8-11-30/h6-17,23-24,28,32,34,37,39H,4-5,18-22,25-27H2,1-3H3,(H,46,47)/t28-,34-,37+,39+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141931
((R)-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl-2...)Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C2CCCCC2)C(O)=O)CC1 Show InChI InChI=1S/C42H51FN4O2/c1-2-47-40(26-38(44-47)24-30-16-18-32(19-17-30)31-10-5-3-6-11-31)33-20-22-45(23-21-33)27-36-28-46(29-39(36)35-14-9-15-37(43)25-35)41(42(48)49)34-12-7-4-8-13-34/h3,5-6,9-11,14-19,25-26,33-34,36,39,41H,2,4,7-8,12-13,20-24,27-29H2,1H3,(H,48,49)/t36-,39+,41+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141893
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Difluoromethoxy-benz...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC(F)F)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C35H45F3N4O3/c1-4-23(3)33(34(43)44)41-21-27(31(22-41)26-7-6-8-28(36)18-26)20-40-15-13-25(14-16-40)32-19-29(39-42(32)5-2)17-24-9-11-30(12-10-24)45-35(37)38/h6-12,18-19,23,25,27,31,33,35H,4-5,13-17,20-22H2,1-3H3,(H,43,44)/t23-,27-,31+,33+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141888
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-tert-Butyl-benzyl)-2...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H53FN4O2/c1-7-26(3)36(37(44)45)42-24-30(34(25-42)29-10-9-11-32(39)21-29)23-41-18-16-28(17-19-41)35-22-33(40-43(35)8-2)20-27-12-14-31(15-13-27)38(4,5)6/h9-15,21-22,26,28,30,34,36H,7-8,16-20,23-25H2,1-6H3,(H,44,45)/t26-,30-,34+,36+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141954
((R)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-trifluoromethyl-...)Show SMILES CCn1nc(Cc2ccc(cc2)C(F)(F)F)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@@H](C(O)=O)C(C)(C)C)CC1 Show InChI InChI=1S/C35H44F4N4O2/c1-5-43-31(19-29(40-43)17-23-9-11-27(12-10-23)35(37,38)39)24-13-15-41(16-14-24)20-26-21-42(32(33(44)45)34(2,3)4)22-30(26)25-7-6-8-28(36)18-25/h6-12,18-19,24,26,30,32H,5,13-17,20-22H2,1-4H3,(H,44,45)/t26-,30+,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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141942
((2R,4R)-2-[(2S,3S)-3-{4-[5-(4-Cyclopropoxy-benzyl)...)Show SMILES CC[C@@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C37H49FN4O3/c1-4-25(3)36(37(43)44)41-23-29(34(24-41)28-7-6-8-30(38)20-28)22-40-17-15-27(16-18-40)35-21-31(39-42(35)5-2)19-26-9-11-32(12-10-26)45-33-13-14-33/h6-12,20-21,25,27,29,33-34,36H,4-5,13-19,22-24H2,1-3H3,(H,43,44)/t25-,29+,34-,36-/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141925
((R)-2-[(2S,3S)-3-[4-(5-Biphenyl-4-ylmethyl-2-ethyl...)Show SMILES CCn1nc(Cc2ccc(cc2)-c2ccccc2)cc1C1CCN(C[C@H]2CN(C[C@@H]2c2cccc(F)c2)[C@H](C(C)C)C(O)=O)CC1 Show InChI InChI=1S/C39H47FN4O2/c1-4-44-37(23-35(41-44)21-28-13-15-30(16-14-28)29-9-6-5-7-10-29)31-17-19-42(20-18-31)24-33-25-43(38(27(2)3)39(45)46)26-36(33)32-11-8-12-34(40)22-32/h5-16,22-23,27,31,33,36,38H,4,17-21,24-26H2,1-3H3,(H,45,46)/t33-,36+,38+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141939
((2R,4S)-2-[(2S,3S)-3-[4-(2-Ethyl-5-naphthalen-2-yl...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc4ccccc4c3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C38H47FN4O2/c1-4-26(3)37(38(44)45)42-24-32(35(25-42)31-11-8-12-33(39)21-31)23-41-17-15-29(16-18-41)36-22-34(40-43(36)5-2)20-27-13-14-28-9-6-7-10-30(28)19-27/h6-14,19,21-22,26,29,32,35,37H,4-5,15-18,20,23-25H2,1-3H3,(H,44,45)/t26-,32-,35+,37+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141910
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-isopropyl-be...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(cc3)C(C)C)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C37H51FN4O2/c1-6-26(5)36(37(43)44)41-23-31(34(24-41)30-9-8-10-32(38)20-30)22-40-17-15-29(16-18-40)35-21-33(39-42(35)7-2)19-27-11-13-28(14-12-27)25(3)4/h8-14,20-21,25-26,29,31,34,36H,6-7,15-19,22-24H2,1-5H3,(H,43,44)/t26-,31-,34+,36+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141912
((2R,4S)-2-[(2S,3S)-3-{4-[5-(4-Cyclopropoxy-benzyl)...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(OC4CC4)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C37H49FN4O3/c1-4-25(3)36(37(43)44)41-23-29(34(24-41)28-7-6-8-30(38)20-28)22-40-17-15-27(16-18-40)35-21-31(39-42(35)5-2)19-26-9-11-32(12-10-26)45-33-13-14-33/h6-12,20-21,25,27,29,33-34,36H,4-5,13-19,22-24H2,1-3H3,(H,43,44)/t25-,29-,34+,36+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
C-C chemokine receptor type 5
(Homo sapiens (Human)) | BDBM50141915
((2R,4S)-2-[(2S,3S)-3-{4-[2-Ethyl-5-(4-methyl-benzy...)Show SMILES CC[C@H](C)[C@@H](N1C[C@H](CN2CCC(CC2)c2cc(Cc3ccc(C)cc3)nn2CC)[C@H](C1)c1cccc(F)c1)C(O)=O Show InChI InChI=1S/C35H47FN4O2/c1-5-25(4)34(35(41)42)39-22-29(32(23-39)28-8-7-9-30(36)19-28)21-38-16-14-27(15-17-38)33-20-31(37-40(33)6-2)18-26-12-10-24(3)11-13-26/h7-13,19-20,25,27,29,32,34H,5-6,14-18,21-23H2,1-4H3,(H,41,42)/t25-,29-,32+,34+/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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell |
Bioorg Med Chem Lett 14: 947-52 (2004)
Article DOI: 10.1016/j.bmcl.2003.12.006
BindingDB Entry DOI: 10.7270/Q2F18Z5V |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50179768
(3-(3,5-bis-trifluoromethyl-phenyl)-3-methyl-1-[4-(...)Show SMILES CC1(CCN(C1=O)[C@]1(CC[C@@H](CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:7.7,wD:10.14,(21.57,7.05,;20.81,5.71,;20.17,7.11,;18.64,6.94,;18.33,5.43,;19.67,4.67,;19.84,3.14,;17.01,4.65,;18.34,3.87,;18.34,2.33,;17.01,1.57,;15.68,2.33,;15.68,3.87,;17.01,.03,;15.67,-.74,;15.67,-2.27,;16.99,-3.05,;15.66,-3.81,;15.97,-5.32,;17.5,-5.49,;18.13,-4.08,;18.34,-2.28,;18.34,-.74,;15.66,5.42,;15.66,6.97,;14.32,7.75,;12.98,6.96,;12.99,5.41,;14.33,4.64,;22.32,5.4,;23.63,6.19,;24.97,5.43,;24.99,3.89,;23.66,3.11,;22.32,3.87,;23.67,1.57,;23.66,.03,;25.21,1.57,;22.13,1.56,;26.3,6.22,;27.62,7,;25.51,7.56,;27.09,4.9,)| Show InChI InChI=1S/C33H38F6N2O2/c1-29(24-19-25(32(34,35)36)21-26(20-24)33(37,38)39)11-17-41(28(29)42)31(23-5-3-2-4-6-23)9-7-27(8-10-31)40-15-12-30(13-16-40)14-18-43-22-30/h2-6,19-21,27H,7-18,22H2,1H3/t27-,29?,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.330 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]-labelled substance P from the cloned human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 1197-201 (2006)
Article DOI: 10.1016/j.bmcl.2005.11.111
BindingDB Entry DOI: 10.7270/Q2JM296Z |
More data for this
Ligand-Target Pair | |
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