Found 528 hits with Last Name = 'varty' and Initial = 'g' 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)) | BDBM50186527
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)Show SMILES C[C@@H](OCC1(CC(N)C1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(-2.49,.49,;-2.49,-1.05,;-1.15,-1.81,;.18,-1.04,;1.52,-1.8,;.45,-2.91,;1.56,-3.98,;1.59,-5.52,;2.63,-2.87,;2.86,-1.02,;4.18,-1.79,;5.51,-1.03,;5.51,.51,;4.18,1.27,;2.85,.51,;-3.82,-1.82,;-5.15,-1.06,;-6.48,-1.83,;-6.48,-3.37,;-5.15,-4.14,;-3.81,-3.37,;-5.15,-5.68,;-6.7,-5.67,;-3.62,-5.68,;-5.14,-7.22,;-7.82,-1.06,;-7.05,.28,;-8.59,-2.39,;-9.15,-.29,)| Show InChI InChI=1S/C21H21F6NO/c1-13(14-7-16(20(22,23)24)9-17(8-14)21(25,26)27)29-12-19(10-18(28)11-19)15-5-3-2-4-6-15/h2-9,13,18H,10-12,28H2,1H3/t13-,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
| 0.0200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186522
(CHEMBL379072 | trans-N-{3-[(R)-1-(3,5-bis-trifluor...)Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.8,wD:4.3,(.79,-3.02,;.8,-4.56,;2.13,-5.33,;3.46,-4.55,;4.8,-5.32,;3.73,-6.43,;4.84,-7.49,;5.91,-6.38,;4.88,-9.03,;3.56,-9.83,;3.59,-11.37,;2.21,-9.09,;6.13,-4.54,;7.46,-5.31,;8.79,-4.54,;8.78,-2.99,;7.44,-2.23,;6.11,-3.01,;-.54,-5.34,;-1.87,-4.57,;-3.2,-5.34,;-3.2,-6.89,;-1.87,-7.66,;-.53,-6.89,;-1.87,-9.2,;-3.41,-9.19,;-.33,-9.19,;-1.85,-10.74,;-4.53,-4.57,;-3.77,-3.24,;-5.31,-5.9,;-5.87,-3.8,)| Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21+/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
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328970
(CHEMBL1270066 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21+,22-/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
| 0.150 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328981
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15-,21-/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
| 0.190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243428
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21-,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
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243425
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20+,23-/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
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243427
(1-((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H26F6N2O3/c1-16(17-11-19(25(27,28)29)13-20(12-17)26(30,31)32)37-15-24(18-7-3-2-4-8-18)14-21(23(36)33-24)34-10-6-5-9-22(34)35/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,33,36)/t16-,21+,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
| 0.200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328980
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H24F6N2O2/c1-14(16-9-18(22(24,25)26)11-19(10-16)23(27,28)29)33-13-21(17-5-3-2-4-6-17)8-7-15(12-31-21)20(30)32/h2-6,9-11,14-15,31H,7-8,12-13H2,1H3,(H2,30,32)/t14-,15+,21-/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
| 0.220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328973
(CHEMBL1270175 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)NC(=O)C1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-22(14-33-24)34-23(35)17-7-8-17/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,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
| 0.230 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328974
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H28F6N2O2/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)36-16-24(19-6-3-2-4-7-19)10-9-22(15-33-24)34-11-5-8-23(34)35/h2-4,6-7,12-14,17,22,33H,5,8-11,15-16H2,1H3/t17-,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
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328982
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES CNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r| Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16+,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
| 0.260 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328979
(CHEMBL1270465 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N=C1NCCO1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r,w:11.12| Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-22-32-9-10-35-22/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,34)/t16-,21+,23-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.280 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328972
(CHEMBL1270174 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES CCC(=O)N[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r| Show InChI InChI=1S/C25H28F6N2O2/c1-3-22(34)33-21-9-10-23(32-14-21,18-7-5-4-6-8-18)15-35-16(2)17-11-19(24(26,27)28)13-20(12-17)25(29,30)31/h4-8,11-13,16,21,32H,3,9-10,14-15H2,1-2H3,(H,33,34)/t16-,21+,23-/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
| 0.290 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186528
(CHEMBL212112 | cis-1-{3-[(R)-1-(3,5-bis-trifluorom...)Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(22.41,-39.62,;22.42,-41.16,;23.75,-41.93,;25.09,-41.15,;26.42,-41.92,;27.53,-42.98,;26.47,-44.1,;25.36,-43.03,;26.5,-45.64,;25.28,-46.57,;25.78,-48.02,;27.32,-47.99,;27.77,-46.52,;29.22,-46.01,;27.75,-41.14,;29.08,-41.91,;30.41,-41.14,;30.41,-39.6,;29.06,-38.83,;27.74,-39.61,;21.09,-41.94,;19.75,-41.17,;18.42,-41.95,;18.42,-43.49,;19.76,-44.26,;21.09,-43.49,;19.75,-45.8,;18.21,-45.79,;21.29,-45.8,;19.77,-47.34,;17.09,-41.18,;17.85,-39.84,;16.31,-42.51,;15.76,-40.4,)| Show InChI InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21-,23-/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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50256492
(CHEMBL480570 | N7-(2-(4-(2,4-difluorophenyl)pipera...)Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1nccnc1C Show InChI InChI=1S/C23H26F2N10/c1-15-21(28-6-5-27-15)22-29-20-14-19(30-23(26)35(20)31-22)32(2)7-8-33-9-11-34(12-10-33)18-4-3-16(24)13-17(18)25/h3-6,13-14H,7-12H2,1-2H3,(H2,26,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 19: 967-71 (2009)
Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186525
((R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)m...)Show SMILES C[C@@H](OCC1(CC(C1)NCc1ccccc1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(17.4,-36.54,;17.4,-38.08,;18.74,-38.84,;20.07,-38.07,;21.41,-38.83,;20.34,-39.94,;21.45,-41.01,;22.52,-39.9,;21.48,-42.55,;20.17,-43.35,;20.2,-44.89,;18.88,-45.68,;18.91,-47.22,;20.26,-47.96,;21.59,-47.15,;21.55,-45.62,;22.74,-38.06,;24.06,-38.82,;25.39,-38.05,;25.39,-36.51,;24.04,-35.74,;22.72,-36.52,;16.07,-38.85,;14.74,-38.09,;13.41,-38.86,;13.4,-40.4,;14.74,-41.17,;16.08,-40.4,;14.74,-42.71,;13.19,-42.7,;16.27,-42.71,;14.75,-44.25,;12.07,-38.09,;12.83,-36.75,;11.29,-39.42,;10.74,-37.32,)| Show InChI InChI=1S/C28H27F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19,25,35H,15-18H2,1H3/t19-,25?,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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50256419
(CHEMBL480542 | N7-(2-(4-(2,4-difluorophenyl)pipera...)Show SMILES CN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1cnco1 Show InChI InChI=1S/C21H23F2N9O/c1-29(4-5-30-6-8-31(9-7-30)16-3-2-14(22)10-15(16)23)18-11-19-26-20(17-12-25-13-33-17)28-32(19)21(24)27-18/h2-3,10-13H,4-9H2,1H3,(H2,24,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 19: 967-71 (2009)
Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50256362
(CHEMBL470942 | N7-(cyclopropylmethyl)-N7-(2-(4-(2,...)Show SMILES Nc1nc(cc2nc(nn12)-c1ccco1)N(CCN1CCN(CC1)c1ccc(F)cc1F)CC1CC1 Show InChI InChI=1S/C25H28F2N8O/c26-18-5-6-20(19(27)14-18)33-10-7-32(8-11-33)9-12-34(16-17-3-4-17)22-15-23-29-24(21-2-1-13-36-21)31-35(23)25(28)30-22/h1-2,5-6,13-15,17H,3-4,7-12,16H2,(H2,28,30) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 19: 967-71 (2009)
Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT |
More data for this
Ligand-Target Pair | |
Nociceptin receptor
(Homo sapiens (Human)) | BDBM50258880
(8-(dio-tolylmethyl)-3-phenyl-8-azabicyclo[3.2.1]oc...)Show SMILES Cc1ccccc1C(N1C2CCC1CC(O)(C2)c1ccccc1)c1ccccc1C |THB:15:14:8:10.11| Show InChI InChI=1S/C28H31NO/c1-20-10-6-8-14-25(20)27(26-15-9-7-11-21(26)2)29-23-16-17-24(29)19-28(30,18-23)22-12-4-3-5-13-22/h3-15,23-24,27,30H,16-19H2,1-2H3 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [125I][Tyr14]nociceptin from human cloned NOP receptor expressed in CHO cells |
Bioorg Med Chem Lett 19: 2519-23 (2009)
Article DOI: 10.1016/j.bmcl.2009.03.031
BindingDB Entry DOI: 10.7270/Q20V8CPS |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328988
((S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)Show SMILES C[C@@H](OC[C@]1(CCCCN1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H23F6NO/c1-15(16-11-18(21(23,24)25)13-19(12-16)22(26,27)28)30-14-20(9-5-6-10-29-20)17-7-3-2-4-8-17/h2-4,7-8,11-13,15,29H,5-6,9-10,14H2,1H3/t15-,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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243337
(CHEMBL452270 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)Show SMILES C[C@@H](OC[C@]1(C[C@H](NC(C)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C23H22F6N2O3/c1-13(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)34-12-21(16-6-4-3-5-7-16)11-19(20(33)31-21)30-14(2)32/h3-10,13,19H,11-12H2,1-2H3,(H,30,32)(H,31,33)/t13-,19+,21-/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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243375
(CHEMBL451765 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)Show SMILES CCC(=O)N[C@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 |r| Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19+,22-/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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243376
(CHEMBL452532 | N-((3R,5S)-5-(((R)-1-(3,5-bis(trifl...)Show SMILES CCC(=O)N[C@@H]1C[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccccc1 |r| Show InChI InChI=1S/C24H24F6N2O3/c1-3-20(33)31-19-12-22(32-21(19)34,16-7-5-4-6-8-16)13-35-14(2)15-9-17(23(25,26)27)11-18(10-15)24(28,29)30/h4-11,14,19H,3,12-13H2,1-2H3,(H,31,33)(H,32,34)/t14-,19-,22-/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
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340052
(5-amino-2-benzyl-7-vinyl-2H-pyrazolo[4,3-e][1,2,4]...)Show InChI InChI=1S/C15H13N7O/c1-2-20-12-11(8-17-20)13-19-21(9-10-6-4-3-5-7-10)15(23)22(13)14(16)18-12/h2-8H,1,9H2,(H2,16,18) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328978
(CHEMBL1270464 | N-((3S,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)Nc1ncccn1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H26F6N4O/c1-17(18-12-20(25(27,28)29)14-21(13-18)26(30,31)32)37-16-24(19-6-3-2-4-7-19)9-8-22(15-35-24)36-23-33-10-5-11-34-23/h2-7,10-14,17,22,35H,8-9,15-16H2,1H3,(H,33,34,36)/t17-,22+,24-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328986
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17+,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
| 0.340 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328971
(CHEMBL1270067 | N-((3R,6S)-6-(((R)-1-(3,5-bis(trif...)Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-21(13-31-22)32-16(2)33/h3-7,10-12,15,21,31H,8-9,13-14H2,1-2H3,(H,32,33)/t15-,21-,22-/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
| 0.350 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328984
((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES CCNC(=O)[C@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r| Show InChI InChI=1S/C25H28F6N2O2/c1-3-32-22(34)17-9-10-23(33-14-17,19-7-5-4-6-8-19)15-35-16(2)18-11-20(24(26,27)28)13-21(12-18)25(29,30)31/h4-8,11-13,16-17,33H,3,9-10,14-15H2,1-2H3,(H,32,34)/t16-,17+,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
| 0.370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243476
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)Show SMILES C[C@@H](OC[C@]1(CC(N)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C21H20F6N2O2/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(28)18(30)29-19)14-5-3-2-4-6-14/h2-9,12,17H,10-11,28H2,1H3,(H,29,30)/t12-,17?,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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50177371
(2-((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)e...)Show SMILES C[C@@H](OC[C@]1(CN(CC(N)=O)C(=O)N1)c1ccc(F)cc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C22H20F7N3O3/c1-12(13-6-15(21(24,25)26)8-16(7-13)22(27,28)29)35-11-20(14-2-4-17(23)5-3-14)10-32(9-18(30)33)19(34)31-20/h2-8,12H,9-11H2,1H3,(H2,30,33)(H,31,34)/t12-,20-/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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells |
Bioorg Med Chem Lett 16: 1065-9 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340051
(5-amino-2-(3-chlorobenzyl)-7-vinyl-2H-pyrazolo[4,3...)Show SMILES Nc1nc2n(C=C)ncc2c2nn(Cc3cccc(Cl)c3)c(=O)n12 Show InChI InChI=1S/C15H12ClN7O/c1-2-21-12-11(7-18-21)13-20-22(15(24)23(13)14(17)19-12)8-9-4-3-5-10(16)6-9/h2-7H,1,8H2,(H2,17,19) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243474
((3S,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES C[C@@H](OC[C@]1(C[C@H](N2CCCC2)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H26F6N2O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)35-15-23(18-7-3-2-4-8-18)14-21(22(34)32-23)33-9-5-6-10-33/h2-4,7-8,11-13,16,21H,5-6,9-10,14-15H2,1H3,(H,32,34)/t16-,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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50177376
(4-((3,5-bis(trifluoromethyl)benzyloxy)methyl)-4-(4...)Show SMILES CN1CCC(CC1)N1CC(COCc2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1=O)c1ccc(F)cc1 Show InChI InChI=1S/C25H26F7N3O2/c1-34-8-6-21(7-9-34)35-14-23(33-22(35)36,17-2-4-20(26)5-3-17)15-37-13-16-10-18(24(27,28)29)12-19(11-16)25(30,31)32/h2-5,10-12,21H,6-9,13-15H2,1H3,(H,33,36) | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells |
Bioorg Med Chem Lett 16: 1065-9 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186520
(CHEMBL379520 | trans-1-{3-[(R)-1-(3,5-bis-trifluor...)Show SMILES C[C@@H](OC[C@]1(C[C@@H](C1)N1CCCC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.8,wD:4.3,(-2.23,-39.04,;-2.22,-40.58,;-.89,-41.35,;.45,-40.57,;1.78,-41.34,;.72,-42.45,;1.83,-43.51,;2.89,-42.4,;1.86,-45.05,;.64,-45.99,;1.14,-47.44,;2.68,-47.41,;3.13,-45.93,;4.58,-45.43,;3.11,-40.56,;4.44,-41.33,;5.77,-40.55,;5.77,-39.01,;4.42,-38.25,;3.1,-39.03,;-3.55,-41.36,;-4.89,-40.59,;-6.22,-41.36,;-6.22,-42.91,;-4.88,-43.68,;-3.55,-42.91,;-4.89,-45.22,;-6.43,-45.2,;-3.35,-45.21,;-4.87,-46.76,;-7.55,-40.59,;-6.79,-39.25,;-8.33,-41.92,;-8.88,-39.82,)| Show InChI InChI=1S/C25H25F6NO2/c1-16(17-10-19(24(26,27)28)12-20(11-17)25(29,30)31)34-15-23(18-6-3-2-4-7-18)13-21(14-23)32-9-5-8-22(32)33/h2-4,6-7,10-12,16,21H,5,8-9,13-15H2,1H3/t16-,21-,23+/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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186531
(CHEMBL379073 | cis-N-{3-[(R)-1-(3,5-bis-trifluorom...)Show SMILES C[C@@H](OC[C@@]1(C[C@@H](C1)NC(C)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,wD:6.8,4.3,(3.11,.86,;3.11,-.68,;4.45,-1.45,;5.78,-.67,;7.12,-1.44,;8.23,-2.5,;7.16,-3.61,;6.05,-2.55,;7.19,-5.15,;5.88,-5.95,;5.91,-7.49,;4.53,-5.21,;8.45,-.66,;9.78,-1.43,;11.11,-.65,;11.1,.89,;9.76,1.65,;8.43,.87,;1.78,-1.46,;.45,-.69,;-.88,-1.46,;-.88,-3.01,;.45,-3.78,;1.79,-3.01,;.45,-5.32,;-1.1,-5.3,;1.98,-5.31,;.46,-6.86,;-2.22,-.69,;-1.45,.65,;-2.99,-2.02,;-3.55,.08,)| Show InChI InChI=1S/C23H23F6NO2/c1-14(16-8-18(22(24,25)26)10-19(9-16)23(27,28)29)32-13-21(17-6-4-3-5-7-17)11-20(12-21)30-15(2)31/h3-10,14,20H,11-13H2,1-2H3,(H,30,31)/t14-,20-,21-/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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328987
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES C[C@@H](OC[C@]1(CC[C@H](CN1)C(=O)NC1CC1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C26H28F6N2O2/c1-16(18-11-20(25(27,28)29)13-21(12-18)26(30,31)32)36-15-24(19-5-3-2-4-6-19)10-9-17(14-33-24)23(35)34-22-7-8-22/h2-6,11-13,16-17,22,33H,7-10,14-15H2,1H3,(H,34,35)/t16-,17-,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
| 0.400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186518
(CHEMBL210641 | cis-3-(((R)-1-(3,5-bis(trifluoromet...)Show SMILES C[C@@H](OC[C@@]1(C[C@](N)(C1)C(N)=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,6.9,wD:6.6,4.3,(6.13,1.85,;6.13,.31,;7.47,-.46,;8.8,.32,;10.14,-.45,;11.24,-1.52,;10.17,-2.63,;11.5,-3.39,;9.07,-1.56,;8.81,-3.36,;7.5,-2.54,;8.76,-4.9,;11.47,.33,;12.8,-.44,;14.12,.33,;14.12,1.87,;12.77,2.64,;11.45,1.86,;4.8,-.47,;4.81,-2.02,;3.47,-2.79,;2.13,-2.02,;2.14,-.47,;3.47,.3,;.8,.3,;1.56,1.63,;.02,-1.03,;-.54,1.07,;3.47,-4.33,;5,-4.32,;1.92,-4.32,;3.48,-5.87,)| Show InChI InChI=1S/C22H22F6N2O2/c1-13(14-7-16(21(23,24)25)9-17(8-14)22(26,27)28)32-12-19(15-5-3-2-4-6-15)10-20(30,11-19)18(29)31/h2-9,13H,10-12,30H2,1H3,(H2,29,31)/t13-,19-,20-/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
| 0.430 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50256300
(CHEMBL514939 | N7-(2-(4-(2,4-difluorophenyl)pipera...)Show SMILES COCCN(CCN1CCN(CC1)c1ccc(F)cc1F)c1cc2nc(nn2c(N)n1)-c1ccco1 Show InChI InChI=1S/C24H28F2N8O2/c1-35-14-12-33(11-8-31-6-9-32(10-7-31)19-5-4-17(25)15-18(19)26)21-16-22-28-23(20-3-2-13-36-20)30-34(22)24(27)29-21/h2-5,13,15-16H,6-12,14H2,1H3,(H2,27,29) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells |
Bioorg Med Chem Lett 19: 967-71 (2009)
Article DOI: 10.1016/j.bmcl.2008.11.075
BindingDB Entry DOI: 10.7270/Q2CC10KT |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243426
(1-((3R,5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(C[C@@H](N2CCCC2=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H24F6N2O3/c1-15(16-10-18(24(26,27)28)12-19(11-16)25(29,30)31)36-14-23(17-6-3-2-4-7-17)13-20(22(35)32-23)33-9-5-8-21(33)34/h2-4,6-7,10-12,15,20H,5,8-9,13-14H2,1H3,(H,32,35)/t15-,20-,23-/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
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186530
((R)-5-((3-((1-(3,5-bis(trifluoromethyl)phenyl)etho...)Show SMILES C[C@@H](OCC1(CC(C1)NCc1n[nH]c(=O)[nH]1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |wU:1.0,(6.12,-4.05,;6.12,-5.59,;7.46,-6.35,;8.79,-5.58,;10.13,-6.34,;9.06,-7.45,;10.17,-8.52,;11.24,-7.41,;10.2,-10.06,;8.89,-10.86,;8.92,-12.4,;7.68,-13.32,;8.19,-14.78,;9.73,-14.74,;10.67,-15.96,;10.17,-13.26,;11.46,-5.57,;12.79,-6.34,;14.12,-5.56,;14.11,-4.02,;12.77,-3.26,;11.44,-4.03,;4.79,-6.36,;3.46,-5.6,;2.13,-6.37,;2.13,-7.91,;3.46,-8.69,;4.8,-7.91,;3.46,-10.23,;1.91,-10.21,;4.99,-10.22,;3.47,-11.77,;.79,-5.6,;1.56,-4.26,;.02,-6.93,;-.54,-4.83,)| Show InChI InChI=1S/C24H24F6N4O2/c1-14(15-7-17(23(25,26)27)9-18(8-15)24(28,29)30)36-13-22(16-5-3-2-4-6-16)10-19(11-22)31-12-20-32-21(35)34-33-20/h2-9,14,19,31H,10-13H2,1H3,(H2,32,33,34,35)/t14-,19?,22?/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
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50186523
(CHEMBL214194 | cis-3-(((R)-1-(3,5-bis(trifluoromet...)Show SMILES CNC(=O)[C@]1(N)C[C@@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(C1)c1ccccc1 |wU:10.10,4.3,wD:4.4,7.7,(-.65,-7.07,;.66,-6.27,;2.02,-7.01,;2.05,-8.55,;3.34,-6.21,;4.64,-7.01,;4.44,-5.13,;3.36,-4.03,;2.05,-3.23,;.7,-3.96,;-.61,-3.16,;-.58,-1.62,;-1.97,-3.89,;-2.01,-5.44,;-3.37,-6.18,;-4.68,-5.37,;-4.63,-3.82,;-3.28,-3.09,;-5.94,-3.01,;-5.14,-1.7,;-6.76,-4.32,;-7.26,-2.2,;-3.41,-7.71,;-1.88,-7.75,;-4.96,-7.66,;-3.44,-9.25,;2.26,-5.11,;4.72,-3.29,;6.02,-4.1,;7.38,-3.37,;7.42,-1.83,;6.09,-1.02,;4.75,-1.76,)| Show InChI InChI=1S/C23H24F6N2O2/c1-14(15-8-17(22(24,25)26)10-18(9-15)23(27,28)29)33-13-20(16-6-4-3-5-7-16)11-21(30,12-20)19(32)31-2/h3-10,14H,11-13,30H2,1-2H3,(H,31,32)/t14-,20-,21-/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
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 16: 3859-63 (2006)
Article DOI: 10.1016/j.bmcl.2006.04.031
BindingDB Entry DOI: 10.7270/Q2QV3M44 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50177385
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)Show SMILES C[C@@H](OC[C@]1(CN(C)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C21H20F6N2O2/c1-13(14-8-16(20(22,23)24)10-17(9-14)21(25,26)27)31-12-19(11-29(2)18(30)28-19)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,28,30)/t13-,19-/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells |
Bioorg Med Chem Lett 16: 1065-9 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243475
((5S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)eth...)Show SMILES C[C@@H](OC[C@]1(CC(O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6NO3/c1-12(13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)31-11-19(10-17(29)18(30)28-19)14-5-3-2-4-6-14/h2-9,12,17,29H,10-11H2,1H3,(H,28,30)/t12-,17?,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
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Adenosine receptor A2a
(Homo sapiens (Human)) | BDBM50340053
(11-amino-2-benzyl-4,5-dihydrobenzo[h][1,2,4]triazo...)Show InChI InChI=1S/C20H17N5O/c21-19-22-17-15-9-5-4-8-14(15)10-11-16(17)18-23-24(20(26)25(18)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H2,21,22) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
| Article
PubMed
| 0.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Antagonist activity against human adenosine A2A receptor |
Bioorg Med Chem Lett 21: 2497-501 (2011)
Article DOI: 10.1016/j.bmcl.2011.02.045
BindingDB Entry DOI: 10.7270/Q21Z44Q5 |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328983
((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)...)Show SMILES CNC(=O)[C@@H]1CC[C@](CO[C@H](C)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(NC1)c1ccccc1 |r| Show InChI InChI=1S/C24H26F6N2O2/c1-15(17-10-19(23(25,26)27)12-20(11-17)24(28,29)30)34-14-22(18-6-4-3-5-7-18)9-8-16(13-32-22)21(33)31-2/h3-7,10-12,15-16,32H,8-9,13-14H2,1-2H3,(H,31,33)/t15-,16-,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
| 0.560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50328976
(1-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phen...)Show SMILES C[C@@H](OC[C@]1(CC[C@@H](CN1)N1CCNC1=O)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C25H27F6N3O2/c1-16(17-11-19(24(26,27)28)13-20(12-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-21(14-33-23)34-10-9-32-22(34)35/h2-6,11-13,16,21,33H,7-10,14-15H2,1H3,(H,32,35)/t16-,21+,23-/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
| 0.590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories
Curated by ChEMBL
| Assay Description
Displacement of [3H]SAr-Met from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 20: 6313-5 (2010)
Article DOI: 10.1016/j.bmcl.2010.08.059
BindingDB Entry DOI: 10.7270/Q23X86VK |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50177387
((R)-4-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)Show SMILES C[C@@H](OC[C@]1(CNC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C20H18F6N2O2/c1-12(13-7-15(19(21,22)23)9-16(8-13)20(24,25)26)30-11-18(10-27-17(29)28-18)14-5-3-2-4-6-14/h2-9,12H,10-11H2,1H3,(H2,27,28,29)/t12-,18-/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
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]-Sar-Met Substance P from recombinant human NK1 receptor in CHO cells |
Bioorg Med Chem Lett 16: 1065-9 (2006)
Article DOI: 10.1016/j.bmcl.2005.10.072
BindingDB Entry DOI: 10.7270/Q2K073TJ |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243264
((S)-5-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)etho...)Show SMILES C[C@@H](OC[C@]1(CCC(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C21H19F6NO2/c1-13(14-9-16(20(22,23)24)11-17(10-14)21(25,26)27)30-12-19(8-7-18(29)28-19)15-5-3-2-4-6-15/h2-6,9-11,13H,7-8,12H2,1H3,(H,28,29)/t13-,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
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Substance-P receptor
(Homo sapiens (Human)) | BDBM50243373
(CHEMBL451763 | N-((3S,5S)-5-(((R)-1-(3,5-bis(trifl...)Show SMILES C[C@@H](OC[C@]1(C[C@H](NS(C)(=O)=O)C(=O)N1)c1ccccc1)c1cc(cc(c1)C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C22H22F6N2O4S/c1-13(14-8-16(21(23,24)25)10-17(9-14)22(26,27)28)34-12-20(15-6-4-3-5-7-15)11-18(19(31)29-20)30-35(2,32)33/h3-10,13,18,30H,11-12H2,1-2H3,(H,29,31)/t13-,18+,20-/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
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Sar-Met substance P from human recombinant NK1 receptor expressed in CHO cells |
Bioorg Med Chem Lett 18: 4168-71 (2008)
Article DOI: 10.1016/j.bmcl.2008.05.082
BindingDB Entry DOI: 10.7270/Q2D79B7F |
More data for this
Ligand-Target Pair | |
Vasopressin V1b receptor
(Homo sapiens (Human)) | BDBM50299343
((2S,4R)-1-((R)-5-chloro-1-(2,4-dimethoxyphenylsulf...)Show SMILES COc1ccc(c(OC)c1)S(=O)(=O)N1C(=O)[C@@](N2C[C@H](O)C[C@H]2C(=O)N(C)C)(c2cc(Cl)ccc12)c1ccccc1OC |r| Show InChI InChI=1S/C30H32ClN3O8S/c1-32(2)28(36)24-15-19(35)17-33(24)30(21-8-6-7-9-25(21)41-4)22-14-18(31)10-12-23(22)34(29(30)37)43(38,39)27-13-11-20(40-3)16-26(27)42-5/h6-14,16,19,24,35H,15,17H2,1-5H3/t19-,24+,30+/m1/s1 | UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Schering-Plough Research Institute
Curated by ChEMBL
| Assay Description
Displacement of [3H]Arg8-vasopressin from human vasopressin V1b receptor expressed in CHO-K1 cells by Packard Topcount scintillation counter |
Bioorg Med Chem Lett 19: 6018-22 (2009)
Article DOI: 10.1016/j.bmcl.2009.09.050
BindingDB Entry DOI: 10.7270/Q2J9679W |
More data for this
Ligand-Target Pair | |
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