Found 11 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)) | BDBM50413891
(VESTIPITANT)Show SMILES C[C@@H](N(C)C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F7N3O/c1-13-8-18(24)4-5-19(13)20-12-31-6-7-33(20)21(34)32(3)14(2)15-9-16(22(25,26)27)11-17(10-15)23(28,29)30/h4-5,8-11,14,20,31H,6-7,12H2,1-3H3/t14-,20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.251 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415267
(CHEMBL589371)Show SMILES CN(C(=O)N1CCNC[C@@H]1c1ccc(F)cc1C)C1(CC1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H24F7N3O/c1-14-9-18(25)3-4-19(14)20-13-32-7-8-34(20)21(35)33(2)22(5-6-22)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20,32H,5-8,13H2,1-2H3/t20-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.501 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415264
(CHEMBL591074)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=CC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:21| Show InChI InChI=1S/C25H24F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h2,4-6,10-13,21-22,33H,3,7-9,14H2,1H3/t21?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 19.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415264
(CHEMBL591074)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=CC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,c:21| Show InChI InChI=1S/C25H24F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h2,4-6,10-13,21-22,33H,3,7-9,14H2,1H3/t21?,22-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415265
(CHEMBL591075)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,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
| 31.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415265
(CHEMBL591075)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H26F7N3O/c1-15-10-19(26)5-6-20(15)22-14-33-7-9-35(22)23(36)34-8-3-2-4-21(34)16-11-17(24(27,28)29)13-18(12-16)25(30,31)32/h5-6,10-13,21-22,33H,2-4,7-9,14H2,1H3/t21?,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
| 31.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415262
(CHEMBL589130)Show SMILES Cc1cc(F)ccc1C1CNCC2CN(Cc3cc(cc(c3)C(F)(F)F)C(F)(F)F)C(=O)N12 Show InChI InChI=1S/C22H20F7N3O/c1-12-4-16(23)2-3-18(12)19-9-30-8-17-11-31(20(33)32(17)19)10-13-5-14(21(24,25)26)7-15(6-13)22(27,28)29/h2-7,17,19,30H,8-11H2,1H3 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415263
(CHEMBL590833)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H24F7N3O/c1-14-9-18(25)4-5-19(14)21-13-32-6-8-34(21)22(35)33-7-2-3-20(33)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20-21,32H,2-3,6-8,13H2,1H3/t20?,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
| 63.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415263
(CHEMBL590833)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H24F7N3O/c1-14-9-18(25)4-5-19(14)21-13-32-6-8-34(21)22(35)33-7-2-3-20(33)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h4-5,9-12,20-21,32H,2-3,6-8,13H2,1H3/t20?,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
| 63.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415266
(CHEMBL591076)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,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
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50415266
(CHEMBL591076)Show SMILES Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H25F7N4O/c1-14-9-18(25)3-4-19(14)20-13-32-6-8-34(20)22(36)35-7-2-5-33-21(35)15-10-16(23(26,27)28)12-17(11-15)24(29,30)31/h3-4,9-12,20-21,32-33H,2,5-8,13H2,1H3/t20-,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
| 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
GlaxoSmithKline Medicines Research Centre
Curated by ChEMBL
| Assay Description
Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 623-7 (2010)
Article DOI: 10.1016/j.bmcl.2009.11.078
BindingDB Entry DOI: 10.7270/Q2H1338K |
More data for this
Ligand-Target Pair | |
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