Found 31 hits of Enzyme Inhibition Constant Data 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)) | BDBM50114942
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 43 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114962
(CHEMBL3085130 | N-[4-(4-Benzyl-4-hydroxy-piperidin...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(O)(Cc2ccccc2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(9.01,-.09,;7.68,-.86,;6.34,-.09,;5.01,-.86,;6.34,1.45,;5.01,2.22,;4.02,3.4,;2.5,3.13,;1.98,1.69,;2.97,.51,;4.48,.77,;.46,1.42,;-.53,2.6,;-2.05,2.33,;-2.57,.88,;-3.91,1.65,;-3.56,-.3,;-5.08,-.03,;-6.07,-1.21,;-7.59,-.94,;-8.11,.51,;-7.12,1.69,;-5.61,1.42,;-1.58,-.3,;-.07,-.03,;6,3.4,;5.47,4.85,;6.46,6.03,;7.98,5.76,;8.51,4.31,;7.52,3.13,;7.68,-2.4,;6.34,-3.17,;6.34,-4.71,;7.68,-5.48,;9.01,-4.71,;9.01,-3.17,;10.34,-5.48,;11.68,-6.25,;9.57,-6.81,;11.11,-4.15,;5.01,-5.48,;3.68,-6.25,;5.78,-6.81,;4.24,-4.15,)| Show InChI InChI=1S/C35H38F6N2O2/c1-24(26-20-28(34(36,37)38)22-29(21-26)35(39,40)41)31(44)42-33(27-10-6-3-7-11-27)14-12-30(13-15-33)43-18-16-32(45,17-19-43)23-25-8-4-2-5-9-25/h2-11,20-22,24,30,45H,12-19,23H2,1H3,(H,42,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 260 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114954
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxo-1-o...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCC(=O)O1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(.69,-6.53,;-.59,-5.67,;-.48,-4.14,;-1.76,-3.28,;.9,-3.46,;1.01,-1.93,;1.63,-.52,;.73,.73,;-.8,.57,;-1.43,-.84,;-.52,-2.09,;-1.71,1.81,;-1.08,3.22,;-1.99,4.46,;-3.52,4.3,;-4.14,2.9,;-3.24,1.65,;-4.42,5.55,;-5.96,5.55,;-6.44,7.01,;-5.19,7.92,;-5.19,9.46,;-3.95,7.01,;2.5,-2.3,;3.57,-1.19,;5.07,-1.56,;5.49,-3.04,;4.42,-4.15,;2.93,-3.78,;-1.98,-6.35,;-3.25,-5.49,;-4.64,-6.16,;-4.74,-7.7,;-3.47,-8.56,;-2.08,-7.88,;-3.57,-10.1,;-3.68,-11.63,;-5.11,-9.99,;-2.04,-10.2,;-5.91,-5.3,;-7.19,-4.44,;-5.05,-4.02,;-6.77,-6.58,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)29(42)39-30(23-5-3-2-4-6-23)13-9-26(10-14-30)40-15-11-21(12-16-40)27-7-8-28(41)43-27/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 400 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114955
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-methyl-...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(C)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.19,(8.53,-.29,;7.2,-1.06,;5.87,-.29,;4.53,-1.06,;5.87,1.25,;4.53,2.02,;3.54,3.2,;2.03,2.93,;1.5,1.49,;2.49,.31,;4,.57,;-.02,1.22,;-.54,-.23,;-2.06,-.5,;-3.05,.68,;-4.57,.42,;-2.52,2.13,;-1.01,2.4,;5.52,3.2,;7.04,2.93,;8.03,4.11,;7.5,5.56,;5.98,5.83,;4.99,4.65,;7.2,-2.6,;8.53,-3.37,;8.53,-4.91,;7.2,-5.68,;5.87,-4.91,;5.87,-3.37,;4.53,-5.68,;3.2,-6.45,;5.3,-7.01,;3.76,-4.35,;9.87,-5.68,;11.2,-6.45,;10.64,-4.35,;9.1,-7.01,)| Show InChI InChI=1S/C29H34F6N2O/c1-19-10-14-37(15-11-19)25-8-12-27(13-9-25,22-6-4-3-5-7-22)36-26(38)20(2)21-16-23(28(30,31)32)18-24(17-21)29(33,34)35/h3-7,16-20,25H,8-15H2,1-2H3,(H,36,38)/t20?,25-,27+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 460 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114959
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxo-2-o...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCOC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(2.74,-.08,;1.53,-1.03,;.1,-.45,;-1.12,-1.4,;-.12,1.07,;-1.54,1.65,;-2.69,2.68,;-4.15,2.21,;-4.47,.7,;-3.33,-.33,;-1.86,.14,;-5.94,.22,;-6.26,-1.28,;-7.72,-1.76,;-8.87,-.73,;-8.55,.78,;-7.08,1.25,;-10.33,-1.2,;-10.81,-2.67,;-12.35,-2.67,;-12.82,-1.2,;-11.58,-.3,;-11.58,1.24,;-.73,2.96,;-1.45,4.32,;-.64,5.62,;.9,5.57,;1.63,4.21,;.81,2.9,;1.74,-2.55,;.53,-3.5,;.74,-5.03,;2.17,-5.6,;3.38,-4.66,;3.17,-3.13,;4.81,-5.23,;6.24,-5.81,;4.23,-6.66,;5.39,-3.8,;-.47,-5.97,;-1.69,-6.92,;-1.42,-4.76,;.48,-7.19,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)28(41)39-30(23-5-3-2-4-6-23)12-7-26(8-13-30)40-14-9-21(10-15-40)27-11-16-43-29(27)42/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 490 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114963
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(6.52,-1.72,;5.07,-2.25,;3.89,-1.26,;2.44,-1.78,;4.16,.26,;2.98,1.25,;2.21,2.58,;.67,2.58,;-.1,1.25,;.67,-.08,;2.21,-.08,;-1.64,1.25,;-2.41,2.58,;-3.95,2.58,;-4.72,1.25,;-5.63,2.5,;-7.09,2.02,;-7.09,.48,;-5.63,0,;-3.95,-.08,;-2.41,-.08,;4.16,2.24,;3.89,3.76,;5.07,4.75,;6.52,4.22,;6.79,2.7,;5.61,1.71,;4.8,-3.76,;5.98,-4.75,;5.72,-6.27,;4.27,-6.8,;3.09,-5.81,;3.36,-4.29,;1.64,-6.33,;.19,-6.86,;2.17,-7.78,;1.11,-4.89,;6.9,-7.26,;8.08,-8.25,;7.89,-6.08,;5.91,-8.44,)| 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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 710 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114960
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxa-8-a...)Show SMILES CC(C(=O)N[C@]1(CCC(CC1)N1CCC2(CCCO2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,(-.27,.88,;.5,-.45,;-.26,-1.78,;.36,-3.2,;-1.81,-1.43,;-3.15,-2.89,;-1.82,-3.67,;-1.82,-5.21,;-3.15,-5.97,;-4.47,-5.21,;-4.47,-3.67,;-3.15,-7.51,;-4.5,-8.27,;-4.5,-9.81,;-3.17,-10.58,;-4.41,-11.49,;-3.94,-12.95,;-2.4,-12.95,;-1.93,-11.49,;-1.84,-9.81,;-1.82,-8.27,;-4.01,-1.57,;-3.29,-.17,;-4.15,1.14,;-5.73,1.07,;-6.44,-.36,;-5.57,-1.66,;2.04,-.47,;3.37,.32,;4.7,-.45,;4.7,-2.01,;3.37,-2.78,;2.04,-2.01,;3.37,-4.32,;2.04,-5.09,;4.7,-5.09,;1.87,-3.92,;6.03,.32,;7.37,-.44,;6.03,1.86,;6.44,-1.17,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 730 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114951
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2,2-dimet...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCC(C)(C)O2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(4.22,-3.85,;2.78,-4.38,;1.6,-3.39,;.15,-3.91,;1.86,-1.87,;.69,-.88,;-.08,.45,;-1.62,.45,;-2.39,-.88,;-1.62,-2.21,;-.08,-2.21,;-3.93,-.88,;-4.7,.45,;-6.24,.45,;-7.01,-.88,;-7.92,-2.13,;-9.38,-1.65,;-9.38,-.11,;-9.7,1.4,;-10.92,-.27,;-7.92,.37,;-6.24,-2.21,;-4.7,-2.21,;1.86,.11,;1.6,1.63,;2.78,2.62,;4.22,2.09,;4.49,.57,;3.31,-.42,;2.51,-5.89,;1.06,-6.42,;.8,-7.94,;1.97,-8.93,;3.42,-8.4,;3.69,-6.88,;4.6,-9.39,;5.78,-10.38,;3.61,-10.57,;5.59,-8.21,;-.65,-8.46,;-2.1,-8.99,;-.13,-9.91,;-1.18,-7.02,)| Show InChI InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 950 | 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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114956
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,4-dioxa...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CC1)OCCO2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.72,;13.37,-.62,;12.62,-1.95,;13.24,-3.34,;11.08,-1.59,;9.74,-3.03,;11.05,-3.81,;11.05,-5.35,;9.74,-6.1,;8.42,-5.35,;8.42,-3.81,;9.74,-7.63,;8.4,-8.38,;8.4,-9.92,;9.73,-10.68,;11.05,-9.93,;11.05,-8.38,;10.84,-11.42,;10.79,-12.76,;8.47,-12.65,;8.54,-11.31,;8.89,-1.72,;9.6,-.34,;8.73,.98,;7.18,.89,;6.46,-.52,;7.33,-1.81,;14.9,-.62,;16.21,.16,;17.55,-.62,;17.55,-2.16,;16.21,-2.92,;14.9,-2.16,;16.21,-4.46,;14.9,-5.21,;17.55,-5.21,;16.63,-5.93,;18.88,.16,;20.2,-.59,;18.86,1.69,;19.26,-1.32,)| Show InChI InChI=1S/C30H34F6N2O3/c1-20(21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)26(39)37-27(22-5-3-2-4-6-22)9-7-25(8-10-27)38-13-11-28(12-14-38)40-15-16-41-28/h2-6,17-20,25H,7-16H2,1H3,(H,37,39)/t20?,25-,27- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.00E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114957
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(1-phenyl-4-p...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.18,(8.42,-1.56,;7.08,-2.33,;5.75,-1.56,;4.41,-2.33,;5.75,-.02,;4.41,.75,;3.42,1.93,;1.91,1.66,;1.38,.21,;2.37,-.97,;3.89,-.7,;-.13,-.05,;-.66,-1.5,;-2.18,-1.77,;-3.17,-.59,;-2.64,.86,;-1.12,1.13,;5.4,1.93,;4.88,3.37,;5.87,4.55,;7.38,4.29,;7.91,2.84,;6.92,1.66,;7.08,-3.87,;5.75,-4.64,;5.75,-6.18,;7.08,-6.95,;8.42,-6.18,;8.42,-4.64,;9.75,-6.95,;11.08,-7.72,;8.98,-8.29,;10.52,-5.62,;4.41,-6.95,;3.08,-7.72,;5.18,-8.29,;3.64,-5.62,)| Show InChI InChI=1S/C28H32F6N2O/c1-19(20-16-22(27(29,30)31)18-23(17-20)28(32,33)34)25(37)35-26(21-8-4-2-5-9-21)12-10-24(11-13-26)36-14-6-3-7-15-36/h2,4-5,8-9,16-19,24H,3,6-7,10-15H2,1H3,(H,35,37)/t19?,24-,26+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.20E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114964
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isoprop...)Show SMILES CC(C)N1CCN(CC1)[C@H]1CC[C@@](CC1)(NC(=O)C(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:12.16,wD:9.9,(8.38,-12.86,;9.72,-12.1,;11.05,-12.88,;9.73,-10.56,;11.05,-9.81,;11.05,-8.26,;9.74,-7.51,;8.4,-8.26,;8.4,-9.8,;9.74,-5.98,;11.05,-5.23,;11.05,-3.69,;9.74,-2.92,;8.42,-3.69,;8.42,-5.23,;11.08,-1.48,;12.62,-1.83,;13.24,-3.22,;13.37,-.5,;12.6,.84,;14.9,-.5,;16.21,.27,;17.55,-.5,;17.55,-2.04,;16.21,-2.8,;14.9,-2.04,;16.21,-4.35,;14.9,-5.11,;17.55,-5.11,;14.74,-3.95,;18.88,.27,;20.2,-.48,;18.86,1.81,;19.26,-1.2,;8.89,-1.6,;9.6,-.22,;8.73,1.09,;7.18,1.01,;6.46,-.41,;7.33,-1.7,)| Show InChI InChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)/t21?,26-,28- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.20E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114958
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-hydroxy...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(8.82,.79,;9.59,-.56,;8.82,-1.89,;9.45,-3.3,;7.28,-1.54,;5.93,-2.99,;7.26,-3.76,;7.26,-5.3,;5.93,-6.06,;4.62,-5.3,;4.62,-3.76,;5.93,-7.59,;7.26,-8.36,;7.26,-9.91,;5.93,-10.67,;5.93,-11.88,;4.6,-9.9,;4.6,-8.36,;5.08,-1.66,;5.79,-.26,;4.93,1.04,;3.37,.96,;2.64,-.45,;3.52,-1.76,;11.12,-.56,;11.12,-2.11,;12.45,-2.88,;13.79,-2.11,;13.79,-.56,;12.45,.21,;15.12,.23,;16.45,-.54,;15.11,1.76,;15.52,-1.27,;12.45,-4.42,;11.12,-5.19,;13.79,-5.19,;10.97,-4.02,)| Show InChI InChI=1S/C28H32F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23-24,37H,7-14H2,1H3,(H,35,38)/t18?,23-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.40E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114953
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(4-dimethylam...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.14,wD:5.4,8.11,(9.22,-2.61,;7.88,-3.38,;6.55,-2.61,;5.22,-3.38,;6.55,-1.07,;5.22,-.3,;4.69,-1.75,;3.17,-2.01,;2.18,-.83,;2.71,.61,;4.23,.88,;.67,-1.1,;.14,-2.55,;-.32,.08,;6.2,.88,;5.68,2.33,;6.67,3.51,;8.18,3.24,;8.71,1.79,;7.72,.61,;7.88,-4.92,;9.22,-5.69,;9.22,-7.23,;7.88,-8,;6.55,-7.23,;6.55,-5.69,;5.22,-8,;3.88,-8.77,;5.99,-9.33,;4.45,-6.67,;10.55,-8,;11.88,-8.77,;11.32,-6.67,;9.78,-9.33,)| Show InChI InChI=1S/C25H28F6N2O/c1-16(17-13-19(24(26,27)28)15-20(14-17)25(29,30)31)22(34)32-23(18-7-5-4-6-8-18)11-9-21(10-12-23)33(2)3/h4-8,13-16,21H,9-12H2,1-3H3,(H,32,34)/t16?,21-,23+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 1.90E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114952
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,1-dimet...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(CC1)C1CCOC1(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.26,wD:5.4,8.11,(4.42,-1.52,;3.21,-2.47,;1.78,-1.89,;.57,-2.84,;1.57,-.36,;.14,.21,;-.18,-1.29,;-1.65,-1.77,;-2.79,-.74,;-2.47,.77,;-1.01,1.24,;-4.26,-1.22,;-4.58,-2.72,;-6.04,-3.2,;-7.19,-2.17,;-6.87,-.66,;-5.4,-.18,;-8.65,-2.64,;-9.13,-4.11,;-10.67,-4.11,;-11.14,-2.64,;-9.9,-1.74,;-10.65,-.4,;-9.14,-.4,;.95,1.52,;.23,2.88,;1.05,4.18,;2.59,4.13,;3.31,2.77,;2.49,1.46,;3.42,-3.99,;2.21,-4.94,;2.42,-6.46,;3.85,-7.04,;5.06,-6.09,;4.85,-4.57,;6.49,-6.67,;7.92,-7.25,;5.92,-8.1,;7.07,-5.24,;1.21,-7.41,;-0,-8.36,;.26,-6.2,;2.16,-8.63,)| Show InChI InChI=1S/C34H42F6N2O2/c1-22(24-19-26(33(35,36)37)21-27(20-24)34(38,39)40)30(43)41-32(25-7-5-4-6-8-25)14-9-28(10-15-32)42-16-11-23(12-17-42)29-13-18-44-31(29,2)3/h4-8,19-23,28-29H,9-18H2,1-3H3,(H,41,43)/t22?,28-,29?,32+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 2.20E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50114961
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-oxo-pip...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(=O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.58,;13.37,-.76,;12.62,-2.07,;13.24,-3.48,;11.08,-1.74,;9.74,-3.17,;11.05,-3.95,;11.05,-5.49,;9.74,-6.24,;8.42,-5.49,;8.42,-3.95,;9.74,-7.77,;8.4,-8.52,;8.4,-10.06,;9.73,-10.82,;9.72,-12.36,;11.05,-10.07,;11.05,-8.52,;8.89,-1.86,;9.6,-.48,;8.73,.84,;7.18,.75,;6.46,-.66,;7.33,-1.95,;14.9,-.76,;16.21,.02,;17.55,-.76,;17.55,-2.3,;16.21,-3.06,;14.9,-2.3,;16.21,-4.6,;14.9,-5.36,;17.55,-5.36,;14.74,-4.21,;18.88,.02,;20.2,-.73,;18.86,1.55,;19.26,-1.46,)| Show InChI InChI=1S/C28H30F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23H,7-14H2,1H3,(H,35,38)/t18?,23-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| 4.00E+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
Compound was evaluated for the displacement of labelled MK-499 from the cloned channel expressed in HEK cells (Ikrchannel) |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114960
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxa-8-a...)Show SMILES CC(C(=O)N[C@]1(CCC(CC1)N1CCC2(CCCO2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,(-.27,.88,;.5,-.45,;-.26,-1.78,;.36,-3.2,;-1.81,-1.43,;-3.15,-2.89,;-1.82,-3.67,;-1.82,-5.21,;-3.15,-5.97,;-4.47,-5.21,;-4.47,-3.67,;-3.15,-7.51,;-4.5,-8.27,;-4.5,-9.81,;-3.17,-10.58,;-4.41,-11.49,;-3.94,-12.95,;-2.4,-12.95,;-1.93,-11.49,;-1.84,-9.81,;-1.82,-8.27,;-4.01,-1.57,;-3.29,-.17,;-4.15,1.14,;-5.73,1.07,;-6.44,-.36,;-5.57,-1.66,;2.04,-.47,;3.37,.32,;4.7,-.45,;4.7,-2.01,;3.37,-2.78,;2.04,-2.01,;3.37,-4.32,;2.04,-5.09,;4.7,-5.09,;1.87,-3.92,;6.03,.32,;7.37,-.44,;6.03,1.86,;6.44,-1.17,)| Show InChI InChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.220 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114952
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,1-dimet...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(CC1)C1CCOC1(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.26,wD:5.4,8.11,(4.42,-1.52,;3.21,-2.47,;1.78,-1.89,;.57,-2.84,;1.57,-.36,;.14,.21,;-.18,-1.29,;-1.65,-1.77,;-2.79,-.74,;-2.47,.77,;-1.01,1.24,;-4.26,-1.22,;-4.58,-2.72,;-6.04,-3.2,;-7.19,-2.17,;-6.87,-.66,;-5.4,-.18,;-8.65,-2.64,;-9.13,-4.11,;-10.67,-4.11,;-11.14,-2.64,;-9.9,-1.74,;-10.65,-.4,;-9.14,-.4,;.95,1.52,;.23,2.88,;1.05,4.18,;2.59,4.13,;3.31,2.77,;2.49,1.46,;3.42,-3.99,;2.21,-4.94,;2.42,-6.46,;3.85,-7.04,;5.06,-6.09,;4.85,-4.57,;6.49,-6.67,;7.92,-7.25,;5.92,-8.1,;7.07,-5.24,;1.21,-7.41,;-0,-8.36,;.26,-6.2,;2.16,-8.63,)| Show InChI InChI=1S/C34H42F6N2O2/c1-22(24-19-26(33(35,36)37)21-27(20-24)34(38,39)40)30(43)41-32(25-7-5-4-6-8-25)14-9-28(10-15-32)42-16-11-23(12-17-42)29-13-18-44-31(29,2)3/h4-8,19-23,28-29H,9-18H2,1-3H3,(H,41,43)/t22?,28-,29?,32+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.260 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114956
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1,4-dioxa...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC2(CC1)OCCO2)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.72,;13.37,-.62,;12.62,-1.95,;13.24,-3.34,;11.08,-1.59,;9.74,-3.03,;11.05,-3.81,;11.05,-5.35,;9.74,-6.1,;8.42,-5.35,;8.42,-3.81,;9.74,-7.63,;8.4,-8.38,;8.4,-9.92,;9.73,-10.68,;11.05,-9.93,;11.05,-8.38,;10.84,-11.42,;10.79,-12.76,;8.47,-12.65,;8.54,-11.31,;8.89,-1.72,;9.6,-.34,;8.73,.98,;7.18,.89,;6.46,-.52,;7.33,-1.81,;14.9,-.62,;16.21,.16,;17.55,-.62,;17.55,-2.16,;16.21,-2.92,;14.9,-2.16,;16.21,-4.46,;14.9,-5.21,;17.55,-5.21,;16.63,-5.93,;18.88,.16,;20.2,-.59,;18.86,1.69,;19.26,-1.32,)| Show InChI InChI=1S/C30H34F6N2O3/c1-20(21-17-23(29(31,32)33)19-24(18-21)30(34,35)36)26(39)37-27(22-5-3-2-4-6-22)9-7-25(8-10-27)38-13-11-28(12-14-38)40-15-16-41-28/h2-6,17-20,25H,7-16H2,1H3,(H,37,39)/t20?,25-,27- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114962
(CHEMBL3085130 | N-[4-(4-Benzyl-4-hydroxy-piperidin...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(O)(Cc2ccccc2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(9.01,-.09,;7.68,-.86,;6.34,-.09,;5.01,-.86,;6.34,1.45,;5.01,2.22,;4.02,3.4,;2.5,3.13,;1.98,1.69,;2.97,.51,;4.48,.77,;.46,1.42,;-.53,2.6,;-2.05,2.33,;-2.57,.88,;-3.91,1.65,;-3.56,-.3,;-5.08,-.03,;-6.07,-1.21,;-7.59,-.94,;-8.11,.51,;-7.12,1.69,;-5.61,1.42,;-1.58,-.3,;-.07,-.03,;6,3.4,;5.47,4.85,;6.46,6.03,;7.98,5.76,;8.51,4.31,;7.52,3.13,;7.68,-2.4,;6.34,-3.17,;6.34,-4.71,;7.68,-5.48,;9.01,-4.71,;9.01,-3.17,;10.34,-5.48,;11.68,-6.25,;9.57,-6.81,;11.11,-4.15,;5.01,-5.48,;3.68,-6.25,;5.78,-6.81,;4.24,-4.15,)| Show InChI InChI=1S/C35H38F6N2O2/c1-24(26-20-28(34(36,37)38)22-29(21-26)35(39,40)41)31(44)42-33(27-10-6-3-7-11-27)14-12-30(13-15-33)43-18-16-32(45,17-19-43)23-25-8-4-2-5-9-25/h2-11,20-22,24,30,45H,12-19,23H2,1H3,(H,42,44) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| 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 [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114963
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxa-8-a...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCOC2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(6.52,-1.72,;5.07,-2.25,;3.89,-1.26,;2.44,-1.78,;4.16,.26,;2.98,1.25,;2.21,2.58,;.67,2.58,;-.1,1.25,;.67,-.08,;2.21,-.08,;-1.64,1.25,;-2.41,2.58,;-3.95,2.58,;-4.72,1.25,;-5.63,2.5,;-7.09,2.02,;-7.09,.48,;-5.63,0,;-3.95,-.08,;-2.41,-.08,;4.16,2.24,;3.89,3.76,;5.07,4.75,;6.52,4.22,;6.79,2.7,;5.61,1.71,;4.8,-3.76,;5.98,-4.75,;5.72,-6.27,;4.27,-6.8,;3.09,-5.81,;3.36,-4.29,;1.64,-6.33,;.19,-6.86,;2.17,-7.78,;1.11,-4.89,;6.9,-7.26,;8.08,-8.25,;7.89,-6.08,;5.91,-8.44,)| 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) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114950
(4-[4-(4-Fluoro-phenyl)-piperidin-1-yl]-1-phenyl-cy...)Show SMILES Fc1ccc(cc1)C1CCN(CC1)[C@H]1CC[C@@](CC1)(C(=O)NCc1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:16.21,wD:13.14,(6.05,-14.26,;6.05,-12.72,;7.4,-11.93,;7.38,-10.41,;6.05,-9.64,;4.72,-10.39,;4.72,-11.93,;6.07,-8.1,;4.72,-7.33,;4.72,-5.79,;6.07,-5.02,;7.4,-5.79,;7.4,-7.33,;6.07,-3.48,;7.4,-2.73,;7.4,-1.19,;6.07,-.4,;4.74,-1.19,;4.74,-2.73,;7.57,,;7.94,1.49,;8.66,-1.08,;9.41,.26,;10.95,.25,;12.28,1.02,;13.61,.26,;13.63,-1.29,;12.28,-2.06,;10.95,-1.29,;12.28,-3.6,;10.95,-4.37,;13.61,-4.37,;10.79,-3.2,;14.94,1.03,;15.36,-.45,;16.29,.27,;14.94,2.57,;5.21,.91,;5.93,2.31,;5.07,3.63,;3.51,3.54,;2.78,2.12,;3.65,.82,)| Show InChI InChI=1S/C33H33F7N2O/c34-28-8-6-23(7-9-28)24-12-16-42(17-13-24)29-10-14-31(15-11-29,25-4-2-1-3-5-25)30(43)41-21-22-18-26(32(35,36)37)20-27(19-22)33(38,39)40/h1-9,18-20,24,29H,10-17,21H2,(H,41,43)/t29-,31- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114951
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2,2-dimet...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC2(CCC(C)(C)O2)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(4.22,-3.85,;2.78,-4.38,;1.6,-3.39,;.15,-3.91,;1.86,-1.87,;.69,-.88,;-.08,.45,;-1.62,.45,;-2.39,-.88,;-1.62,-2.21,;-.08,-2.21,;-3.93,-.88,;-4.7,.45,;-6.24,.45,;-7.01,-.88,;-7.92,-2.13,;-9.38,-1.65,;-9.38,-.11,;-9.7,1.4,;-10.92,-.27,;-7.92,.37,;-6.24,-2.21,;-4.7,-2.21,;1.86,.11,;1.6,1.63,;2.78,2.62,;4.22,2.09,;4.49,.57,;3.31,-.42,;2.51,-5.89,;1.06,-6.42,;.8,-7.94,;1.97,-8.93,;3.42,-8.4,;3.69,-6.88,;4.6,-9.39,;5.78,-10.38,;3.61,-10.57,;5.59,-8.21,;-.65,-8.46,;-2.1,-8.99,;-.13,-9.91,;-1.18,-7.02,)| Show InChI InChI=1S/C33H40F6N2O2/c1-22(23-19-25(32(34,35)36)21-26(20-23)33(37,38)39)28(42)40-31(24-7-5-4-6-8-24)11-9-27(10-12-31)41-17-15-30(16-18-41)14-13-29(2,3)43-30/h4-8,19-22,27H,9-18H2,1-3H3,(H,40,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.350 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114964
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-isoprop...)Show SMILES CC(C)N1CCN(CC1)[C@H]1CC[C@@](CC1)(NC(=O)C(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccccc1 |wU:12.16,wD:9.9,(8.38,-12.86,;9.72,-12.1,;11.05,-12.88,;9.73,-10.56,;11.05,-9.81,;11.05,-8.26,;9.74,-7.51,;8.4,-8.26,;8.4,-9.8,;9.74,-5.98,;11.05,-5.23,;11.05,-3.69,;9.74,-2.92,;8.42,-3.69,;8.42,-5.23,;11.08,-1.48,;12.62,-1.83,;13.24,-3.22,;13.37,-.5,;12.6,.84,;14.9,-.5,;16.21,.27,;17.55,-.5,;17.55,-2.04,;16.21,-2.8,;14.9,-2.04,;16.21,-4.35,;14.9,-5.11,;17.55,-5.11,;14.74,-3.95,;18.88,.27,;20.2,-.48,;18.86,1.81,;19.26,-1.2,;8.89,-1.6,;9.6,-.22,;8.73,1.09,;7.18,1.01,;6.46,-.41,;7.33,-1.7,)| Show InChI InChI=1S/C30H37F6N3O/c1-20(2)38-13-15-39(16-14-38)26-9-11-28(12-10-26,23-7-5-4-6-8-23)37-27(40)21(3)22-17-24(29(31,32)33)19-25(18-22)30(34,35)36/h4-8,17-21,26H,9-16H2,1-3H3,(H,37,40)/t21?,26-,28- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114959
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(1-oxo-2-o...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCOC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(2.74,-.08,;1.53,-1.03,;.1,-.45,;-1.12,-1.4,;-.12,1.07,;-1.54,1.65,;-2.69,2.68,;-4.15,2.21,;-4.47,.7,;-3.33,-.33,;-1.86,.14,;-5.94,.22,;-6.26,-1.28,;-7.72,-1.76,;-8.87,-.73,;-8.55,.78,;-7.08,1.25,;-10.33,-1.2,;-10.81,-2.67,;-12.35,-2.67,;-12.82,-1.2,;-11.58,-.3,;-11.58,1.24,;-.73,2.96,;-1.45,4.32,;-.64,5.62,;.9,5.57,;1.63,4.21,;.81,2.9,;1.74,-2.55,;.53,-3.5,;.74,-5.03,;2.17,-5.6,;3.38,-4.66,;3.17,-3.13,;4.81,-5.23,;6.24,-5.81,;4.23,-6.66,;5.39,-3.8,;-.47,-5.97,;-1.69,-6.92,;-1.42,-4.76,;.48,-7.19,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)28(41)39-30(23-5-3-2-4-6-23)12-7-26(8-13-30)40-14-9-21(10-15-40)27-11-16-43-29(27)42/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,41) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.420 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114942
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-{4-[4-(4-fluo...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(CC1)c1ccc(F)cc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(9.45,2.17,;10.23,.83,;8.9,.06,;8.89,-1.48,;7.57,.83,;6.24,.05,;7.57,-.72,;7.57,-2.26,;6.21,-3.02,;4.88,-2.26,;4.9,-.7,;6.21,-4.56,;4.9,-5.34,;4.9,-6.88,;6.21,-7.64,;7.54,-6.88,;7.54,-5.34,;6.21,-9.18,;4.88,-9.94,;4.88,-11.48,;6.21,-12.25,;6.21,-13.79,;7.56,-11.48,;7.54,-9.94,;4.9,.82,;3.57,.05,;2.22,.82,;2.2,2.37,;3.55,3.15,;4.9,2.38,;11.56,.06,;12.89,.83,;14.22,.07,;14.22,-1.48,;12.89,-2.25,;11.56,-1.48,;12.88,-3.79,;11.55,-4.56,;14.22,-4.56,;11.39,-3.38,;15.55,.84,;15.94,-.65,;16.88,.07,;15.55,2.38,)| Show InChI InChI=1S/C34H35F7N2O/c1-22(25-19-27(33(36,37)38)21-28(20-25)34(39,40)41)31(44)42-32(26-5-3-2-4-6-26)15-11-30(12-16-32)43-17-13-24(14-18-43)23-7-9-29(35)10-8-23/h2-10,19-22,24,30H,11-18H2,1H3,(H,42,44)/t22?,30-,32- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.630 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114958
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-hydroxy...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(8.82,.79,;9.59,-.56,;8.82,-1.89,;9.45,-3.3,;7.28,-1.54,;5.93,-2.99,;7.26,-3.76,;7.26,-5.3,;5.93,-6.06,;4.62,-5.3,;4.62,-3.76,;5.93,-7.59,;7.26,-8.36,;7.26,-9.91,;5.93,-10.67,;5.93,-11.88,;4.6,-9.9,;4.6,-8.36,;5.08,-1.66,;5.79,-.26,;4.93,1.04,;3.37,.96,;2.64,-.45,;3.52,-1.76,;11.12,-.56,;11.12,-2.11,;12.45,-2.88,;13.79,-2.11,;13.79,-.56,;12.45,.21,;15.12,.23,;16.45,-.54,;15.11,1.76,;15.52,-1.27,;12.45,-4.42,;11.12,-5.19,;13.79,-5.19,;10.97,-4.02,)| Show InChI InChI=1S/C28H32F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23-24,37H,7-14H2,1H3,(H,35,38)/t18?,23-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 0.850 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114955
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-methyl-...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCC(C)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.19,(8.53,-.29,;7.2,-1.06,;5.87,-.29,;4.53,-1.06,;5.87,1.25,;4.53,2.02,;3.54,3.2,;2.03,2.93,;1.5,1.49,;2.49,.31,;4,.57,;-.02,1.22,;-.54,-.23,;-2.06,-.5,;-3.05,.68,;-4.57,.42,;-2.52,2.13,;-1.01,2.4,;5.52,3.2,;7.04,2.93,;8.03,4.11,;7.5,5.56,;5.98,5.83,;4.99,4.65,;7.2,-2.6,;8.53,-3.37,;8.53,-4.91,;7.2,-5.68,;5.87,-4.91,;5.87,-3.37,;4.53,-5.68,;3.2,-6.45,;5.3,-7.01,;3.76,-4.35,;9.87,-5.68,;11.2,-6.45,;10.64,-4.35,;9.1,-7.01,)| Show InChI InChI=1S/C29H34F6N2O/c1-19-10-14-37(15-11-19)25-8-12-27(13-9-25,22-6-4-3-5-7-22)36-26(38)20(2)21-16-23(28(30,31)32)18-24(17-21)29(33,34)35/h3-7,16-20,25H,8-15H2,1-2H3,(H,36,38)/t20?,25-,27+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114961
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(4-oxo-pip...)Show SMILES CC(C(=O)N[C@]1(CC[C@@H](CC1)N1CCC(=O)CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,wD:8.11,(12.6,.58,;13.37,-.76,;12.62,-2.07,;13.24,-3.48,;11.08,-1.74,;9.74,-3.17,;11.05,-3.95,;11.05,-5.49,;9.74,-6.24,;8.42,-5.49,;8.42,-3.95,;9.74,-7.77,;8.4,-8.52,;8.4,-10.06,;9.73,-10.82,;9.72,-12.36,;11.05,-10.07,;11.05,-8.52,;8.89,-1.86,;9.6,-.48,;8.73,.84,;7.18,.75,;6.46,-.66,;7.33,-1.95,;14.9,-.76,;16.21,.02,;17.55,-.76,;17.55,-2.3,;16.21,-3.06,;14.9,-2.3,;16.21,-4.6,;14.9,-5.36,;17.55,-5.36,;14.74,-4.21,;18.88,.02,;20.2,-.73,;18.86,1.55,;19.26,-1.46,)| Show InChI InChI=1S/C28H30F6N2O2/c1-18(19-15-21(27(29,30)31)17-22(16-19)28(32,33)34)25(38)35-26(20-5-3-2-4-6-20)11-7-23(8-12-26)36-13-9-24(37)10-14-36/h2-6,15-18,23H,7-14H2,1H3,(H,35,38)/t18?,23-,26- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114954
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-[4-(2-oxo-1-o...)Show SMILES CC(C(=O)NC1(CCC(CC1)N1CCC(CC1)C1CCC(=O)O1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |(.69,-6.53,;-.59,-5.67,;-.48,-4.14,;-1.76,-3.28,;.9,-3.46,;1.01,-1.93,;1.63,-.52,;.73,.73,;-.8,.57,;-1.43,-.84,;-.52,-2.09,;-1.71,1.81,;-1.08,3.22,;-1.99,4.46,;-3.52,4.3,;-4.14,2.9,;-3.24,1.65,;-4.42,5.55,;-5.96,5.55,;-6.44,7.01,;-5.19,7.92,;-5.19,9.46,;-3.95,7.01,;2.5,-2.3,;3.57,-1.19,;5.07,-1.56,;5.49,-3.04,;4.42,-4.15,;2.93,-3.78,;-1.98,-6.35,;-3.25,-5.49,;-4.64,-6.16,;-4.74,-7.7,;-3.47,-8.56,;-2.08,-7.88,;-3.57,-10.1,;-3.68,-11.63,;-5.11,-9.99,;-2.04,-10.2,;-5.91,-5.3,;-7.19,-4.44,;-5.05,-4.02,;-6.77,-6.58,)| Show InChI InChI=1S/C32H36F6N2O3/c1-20(22-17-24(31(33,34)35)19-25(18-22)32(36,37)38)29(42)39-30(23-5-3-2-4-6-23)13-9-26(10-14-30)40-15-11-21(12-16-40)27-7-8-28(41)43-27/h2-6,17-21,26-27H,7-16H2,1H3,(H,39,42) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114957
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(1-phenyl-4-p...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N1CCCCC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.4,8.11,wD:5.18,(8.42,-1.56,;7.08,-2.33,;5.75,-1.56,;4.41,-2.33,;5.75,-.02,;4.41,.75,;3.42,1.93,;1.91,1.66,;1.38,.21,;2.37,-.97,;3.89,-.7,;-.13,-.05,;-.66,-1.5,;-2.18,-1.77,;-3.17,-.59,;-2.64,.86,;-1.12,1.13,;5.4,1.93,;4.88,3.37,;5.87,4.55,;7.38,4.29,;7.91,2.84,;6.92,1.66,;7.08,-3.87,;5.75,-4.64,;5.75,-6.18,;7.08,-6.95,;8.42,-6.18,;8.42,-4.64,;9.75,-6.95,;11.08,-7.72,;8.98,-8.29,;10.52,-5.62,;4.41,-6.95,;3.08,-7.72,;5.18,-8.29,;3.64,-5.62,)| Show InChI InChI=1S/C28H32F6N2O/c1-19(20-16-22(27(29,30)31)18-23(17-20)28(32,33)34)25(37)35-26(21-8-4-2-5-9-21)12-10-24(11-13-26)36-14-6-3-7-15-36/h2,4-5,8-9,16-19,24H,3,6-7,10-15H2,1H3,(H,35,37)/t19?,24-,26+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 2.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50114953
(2-(3,5-Bis-trifluoromethyl-phenyl)-N-(4-dimethylam...)Show SMILES CC(C(=O)N[C@@]1(CC[C@@H](CC1)N(C)C)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:5.14,wD:5.4,8.11,(9.22,-2.61,;7.88,-3.38,;6.55,-2.61,;5.22,-3.38,;6.55,-1.07,;5.22,-.3,;4.69,-1.75,;3.17,-2.01,;2.18,-.83,;2.71,.61,;4.23,.88,;.67,-1.1,;.14,-2.55,;-.32,.08,;6.2,.88,;5.68,2.33,;6.67,3.51,;8.18,3.24,;8.71,1.79,;7.72,.61,;7.88,-4.92,;9.22,-5.69,;9.22,-7.23,;7.88,-8,;6.55,-7.23,;6.55,-5.69,;5.22,-8,;3.88,-8.77,;5.99,-9.33,;4.45,-6.67,;10.55,-8,;11.88,-8.77,;11.32,-6.67,;9.78,-9.33,)| Show InChI InChI=1S/C25H28F6N2O/c1-16(17-13-19(24(26,27)28)15-20(14-17)25(29,30)31)22(34)32-23(18-7-5-4-6-8-18)11-9-21(10-12-23)33(2)3/h4-8,13-16,21H,9-12H2,1-3H3,(H,32,34)/t16?,21-,23+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Sharp & Dohme Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125 I] -labelled substance P from the cloned Tachykinin receptor 1 expressed in CHO cells |
Bioorg Med Chem Lett 12: 1759-62 (2002)
BindingDB Entry DOI: 10.7270/Q2P55MV3 |
More data for this
Ligand-Target Pair | |
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