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 |
|---|
Substance-P receptor
(Homo sapiens (Human)) | BDBM50220136
(3-[2-{1-[3,5-di(trifluoromethyl)phenyl]ethoxy}-3-(...)Show SMILES C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19+,20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 0.0900 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191091
((S)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@@H]1CCC(=O)N1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C28H31F7N2O2/c1-16(18-12-19(27(30,31)32)14-20(13-18)28(33,34)35)39-24-10-9-23(26(24)17-4-6-21(29)7-5-17)36(2)15-22-8-11-25(38)37(22)3/h4-7,12-14,16,22-24,26H,8-11,15H2,1-3H3/t16-,22+,23-,24+,26+/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
| n/a | n/a | 0.140 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191092
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1nnc[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H25F7N4O/c1-14(16-9-17(24(27,28)29)11-18(10-16)25(30,31)32)37-21-8-7-20(36(2)12-22-33-13-34-35-22)23(21)15-3-5-19(26)6-4-15/h3-6,9-11,13-14,20-21,23H,7-8,12H2,1-2H3,(H,33,34,35)/t14-,20-,21+,23+/m1/s1 | 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 | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191087
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES CCN(Cc1nnc[nH]1)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C26H27F7N4O/c1-3-37(13-23-34-14-35-36-23)21-8-9-22(24(21)16-4-6-20(27)7-5-16)38-15(2)17-10-18(25(28,29)30)12-19(11-17)26(31,32)33/h4-7,10-12,14-15,21-22,24H,3,8-9,13H2,1-2H3,(H,34,35,36)/t15-,21-,22+,24+/m1/s1 | 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 | 0.160 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191079
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES COCCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C26H29F7N2O3/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)38-22-8-7-21(35(9-10-37-2)14-23(34)36)24(22)16-3-5-20(27)6-4-16/h3-6,11-13,15,21-22,24H,7-10,14H2,1-2H3,(H2,34,36)/t15-,21-,22+,24+/m1/s1 | 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 | 0.170 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191095
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(N)=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C24H25F7N2O2/c1-13(15-9-16(23(26,27)28)11-17(10-15)24(29,30)31)35-20-8-7-19(33(2)12-21(32)34)22(20)14-3-5-18(25)6-4-14/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,32,34)/t13-,19-,20+,22+/m1/s1 | 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 | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191107
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES CNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C25H27F7N2O2/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-9-8-20(34(3)13-22(35)33-2)23(21)15-4-6-19(26)7-5-15/h4-7,10-12,14,20-21,23H,8-9,13H2,1-3H3,(H,33,35)/t14-,20-,21+,23+/m1/s1 | 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 | 0.190 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191081
((S)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@@H]1CCC(=O)N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21+,22-,23+,25+/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
| 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
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191082
(5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1n[nH]c(=O)[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H25F7N4O2/c1-13(15-9-16(24(27,28)29)11-17(10-15)25(30,31)32)38-20-8-7-19(22(20)14-3-5-18(26)6-4-14)36(2)12-21-33-23(37)35-34-21/h3-6,9-11,13,19-20,22H,7-8,12H2,1-2H3,(H2,33,34,35,37)/t13-,19-,20+,22+/m1/s1 | 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 | 0.230 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191099
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES CCN(CC(N)=O)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C25H27F7N2O2/c1-3-34(13-22(33)35)20-8-9-21(23(20)15-4-6-19(26)7-5-15)36-14(2)16-10-17(24(27,28)29)12-18(11-16)25(30,31)32/h4-7,10-12,14,20-21,23H,3,8-9,13H2,1-2H3,(H2,33,35)/t14-,20-,21+,23+/m1/s1 | 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 | 0.240 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191096
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES CCN[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C23H24F7NO/c1-3-31-19-8-9-20(21(19)14-4-6-18(24)7-5-14)32-13(2)15-10-16(22(25,26)27)12-17(11-15)23(28,29)30/h4-7,10-13,19-21,31H,3,8-9H2,1-2H3/t13-,19-,20+,21+/m1/s1 | 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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191086
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES CN[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C22H22F7NO/c1-12(14-9-15(21(24,25)26)11-16(10-14)22(27,28)29)31-19-8-7-18(30-2)20(19)13-3-5-17(23)6-4-13/h3-6,9-12,18-20,30H,7-8H2,1-2H3/t12-,18-,19+,20+/m1/s1 | 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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191085
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES COCCN[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C24H26F7NO2/c1-14(16-11-17(23(26,27)28)13-18(12-16)24(29,30)31)34-21-8-7-20(32-9-10-33-2)22(21)15-3-5-19(25)6-4-15/h3-6,11-14,20-22,32H,7-10H2,1-2H3/t14-,20-,21+,22+/m1/s1 | 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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191106
((R)-5-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromet...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C[C@H]1CCC(=O)N1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H29F7N2O2/c1-15(17-11-18(26(29,30)31)13-19(12-17)27(32,33)34)38-23-9-8-22(25(23)16-3-5-20(28)6-4-16)36(2)14-21-7-10-24(37)35-21/h3-6,11-13,15,21-23,25H,7-10,14H2,1-2H3,(H,35,37)/t15-,21-,22-,23+,25+/m1/s1 | 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 | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191104
(CHEMBL214748 | N-((1R,2S,3S)-3-((R)-1-(3,5-bis(tri...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)C(=O)Cc1cnc[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H26F7N3O2/c1-15(17-9-18(26(29,30)31)11-19(10-17)27(32,33)34)39-23-8-7-22(25(23)16-3-5-20(28)6-4-16)37(2)24(38)12-21-13-35-14-36-21/h3-6,9-11,13-15,22-23,25H,7-8,12H2,1-2H3,(H,35,36)/t15-,22-,23+,25+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.270 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191102
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(=O)N(C)CCO)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H31F7N2O3/c1-16(18-12-19(26(29,30)31)14-20(13-18)27(32,33)34)39-23-9-8-22(25(23)17-4-6-21(28)7-5-17)36(3)15-24(38)35(2)10-11-37/h4-7,12-14,16,22-23,25,37H,8-11,15H2,1-3H3/t16-,22-,23+,25+/m1/s1 | 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 | 0.280 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191105
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES COCCNC(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C27H31F7N2O3/c1-16(18-12-19(26(29,30)31)14-20(13-18)27(32,33)34)39-23-9-8-22(25(23)17-4-6-21(28)7-5-17)36(2)15-24(37)35-10-11-38-3/h4-7,12-14,16,22-23,25H,8-11,15H2,1-3H3,(H,35,37)/t16-,22-,23+,25+/m1/s1 | 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 | 0.300 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191083
((S)-5-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluorometh...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](NC[C@@H]2CCC(=O)N2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H27F7N2O2/c1-14(16-10-17(25(28,29)30)12-18(11-16)26(31,32)33)37-22-8-7-21(34-13-20-6-9-23(36)35-20)24(22)15-2-4-19(27)5-3-15/h2-5,10-12,14,20-22,24,34H,6-9,13H2,1H3,(H,35,36)/t14-,20+,21-,22+,24+/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
| n/a | n/a | 0.340 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191078
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(=O)N1CCOCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C28H31F7N2O3/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)40-24-8-7-23(26(24)18-3-5-22(29)6-4-18)36(2)16-25(38)37-9-11-39-12-10-37/h3-6,13-15,17,23-24,26H,7-12,16H2,1-2H3/t17-,23-,24+,26+/m1/s1 | 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 | 0.380 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191103
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(=O)N(C)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H29F7N2O2/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)37-22-10-9-21(35(4)14-23(36)34(2)3)24(22)16-5-7-20(27)8-6-16/h5-8,11-13,15,21-22,24H,9-10,14H2,1-4H3/t15-,21-,22+,24+/m1/s1 | 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 | 0.390 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191098
(2-((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)ph...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](NCC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C23H23F7N2O2/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)34-19-7-6-18(32-11-20(31)33)21(19)13-2-4-17(24)5-3-13/h2-5,8-10,12,18-19,21,32H,6-7,11H2,1H3,(H2,31,33)/t12-,18-,19+,21+/m1/s1 | 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 | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191080
(4-((((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)Cc1c[nH]c(=O)[nH]1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H26F7N3O2/c1-14(16-9-17(25(28,29)30)11-18(10-16)26(31,32)33)38-22-8-7-21(23(22)15-3-5-19(27)6-4-15)36(2)13-20-12-34-24(37)35-20/h3-6,9-12,14,21-23H,7-8,13H2,1-2H3,(H2,34,35,37)/t14-,21-,22+,23+/m1/s1 | 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 | 0.410 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191089
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(=O)N1CCCC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C28H31F7N2O2/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)39-24-10-9-23(26(24)18-5-7-22(29)8-6-18)36(2)16-25(38)37-11-3-4-12-37/h5-8,13-15,17,23-24,26H,3-4,9-12,16H2,1-2H3/t17-,23-,24+,26+/m1/s1 | 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 | 0.430 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191100
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES COCCN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C25H28F7NO2/c1-15(17-12-18(24(27,28)29)14-19(13-17)25(30,31)32)35-22-9-8-21(33(2)10-11-34-3)23(22)16-4-6-20(26)7-5-16/h4-7,12-15,21-23H,8-11H2,1-3H3/t15-,21-,22+,23+/m1/s1 | 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 | 0.520 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191101
((1R,2S,3S)-N-((1H-imidazol-2-yl)methyl)-3-((R)-1-(...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](NCc2ncc[nH]2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C25H24F7N3O/c1-14(16-10-17(24(27,28)29)12-18(11-16)25(30,31)32)36-21-7-6-20(35-13-22-33-8-9-34-22)23(21)15-2-4-19(26)5-3-15/h2-5,8-12,14,20-21,23,35H,6-7,13H2,1H3,(H,33,34)/t14-,20-,21+,23+/m1/s1 | 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 | 0.550 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191088
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](NCc2cccnc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H25F7N2O/c1-16(19-11-20(26(29,30)31)13-21(12-19)27(32,33)34)37-24-9-8-23(36-15-17-3-2-10-35-14-17)25(24)18-4-6-22(28)7-5-18/h2-7,10-14,16,23-25,36H,8-9,15H2,1H3/t16-,23-,24+,25+/m1/s1 | 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 | 0.600 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191090
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES COCCN(C)C(=O)CN(C)[C@@H]1CC[C@H](O[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)[C@H]1c1ccc(F)cc1 Show InChI InChI=1S/C28H33F7N2O3/c1-17(19-13-20(27(30,31)32)15-21(14-19)28(33,34)35)40-24-10-9-23(26(24)18-5-7-22(29)8-6-18)37(3)16-25(38)36(2)11-12-39-4/h5-8,13-15,17,23-24,26H,9-12,16H2,1-4H3/t17-,23-,24+,26+/m1/s1 | 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 | 0.680 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191093
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](NCc2ccncc2)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C27H25F7N2O/c1-16(19-12-20(26(29,30)31)14-21(13-19)27(32,33)34)37-24-7-6-23(36-15-17-8-10-35-11-9-17)25(24)18-2-4-22(28)5-3-18/h2-5,8-14,16,23-25,36H,6-7,15H2,1H3/t16-,23-,24+,25+/m1/s1 | 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 | 0.700 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191094
(2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)p...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)CC(=O)N1CCN(C)CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C29H34F7N3O2/c1-18(20-14-21(28(31,32)33)16-22(15-20)29(34,35)36)41-25-9-8-24(27(25)19-4-6-23(30)7-5-19)38(3)17-26(40)39-12-10-37(2)11-13-39/h4-7,14-16,18,24-25,27H,8-13,17H2,1-3H3/t18-,24-,25+,27+/m1/s1 | 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 | 0.950 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191084
((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)pheny...)Show SMILES C[C@@H](O[C@H]1CC[C@@H](N)[C@@H]1c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H20F7NO/c1-11(13-8-14(20(23,24)25)10-15(9-13)21(26,27)28)30-18-7-6-17(29)19(18)12-2-4-16(22)5-3-12/h2-5,8-11,17-19H,6-7,29H2,1H3/t11-,17-,18+,19+/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
| n/a | n/a | 1.30 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50191097
(CHEMBL214472 | N-((1R,2S,3S)-3-((R)-1-(3,5-bis(tri...)Show SMILES C[C@@H](O[C@H]1CC[C@H]([C@@H]1c1ccc(F)cc1)N(C)c1cnccn1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C26H24F7N3O/c1-15(17-11-18(25(28,29)30)13-19(12-17)26(31,32)33)37-22-8-7-21(36(2)23-14-34-9-10-35-23)24(22)16-3-5-20(27)6-4-16/h3-6,9-15,21-22,24H,7-8H2,1-2H3/t15-,21-,22+,24+/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [125I]SP from human cloned NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 4504-11 (2006)
Article DOI: 10.1016/j.bmcl.2006.06.044
BindingDB Entry DOI: 10.7270/Q20P0ZM5 |
More data for this
Ligand-Target Pair | |
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