Found 298 hits with Last Name = 'fonseca' and Initial = 'kr' 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 |
|---|
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50044676
(CHEMBL439044)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC Show InChI InChI=1S/C43H65N11O12S2/c1-5-23(4)36-42(65)49-26(12-13-32(44)56)38(61)50-29(19-33(45)57)39(62)52-30(21-68-67-16-14-35(59)48-28(40(63)53-36)18-24-8-10-25(55)11-9-24)43(66)54-15-6-7-31(54)41(64)51-27(17-22(2)3)37(60)47-20-34(46)58/h8-11,22-23,26-31,36,55H,5-7,12-21H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,47,60)(H,48,59)(H,49,65)(H,50,61)(H,51,64)(H,52,62)(H,53,63)/t23-,26-,27-,28-,29-,30-,31-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.330 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50205990
(CHEMBL395429 | OXYTOCIN)Show SMILES CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C43H66N12O12S2/c1-5-22(4)35-42(66)49-26(12-13-32(45)57)38(62)51-29(17-33(46)58)39(63)53-30(20-69-68-19-25(44)36(60)50-28(40(64)54-35)16-23-8-10-24(56)11-9-23)43(67)55-14-6-7-31(55)41(65)52-27(15-21(2)3)37(61)48-18-34(47)59/h8-11,21-22,25-31,35,56H,5-7,12-20,44H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,66)(H,50,60)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t22-,25-,26-,27-,28-,29-,30-,31-,35-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
KEGG
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 0.440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448144
(CHEMBL3122212)Show InChI InChI=1S/C18H16N6O/c1-12-6-8-19-9-14(12)16-17-18(24(2)23-16)22-15(10-21-17)25-11-13-5-3-4-7-20-13/h3-10H,11H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.900 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180014
(CHEMBL3814744)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)52-29(18-34(47)59)39(63)53-30(21-70-69-20-26(45)37(61)51-28(40(64)54-36)17-24-9-11-25(57)12-10-24)43(67)56-15-7-8-31(56)44(68)55(5)32(16-22(2)3)41(65)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,65)(H,50,66)(H,51,61)(H,52,62)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 0.970 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180155
(CHEMBL3813894)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)39(63)53-30(18-34(47)59)43(67)55(5)32(21-70-69-20-26(45)37(61)51-29(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)41(65)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180132
(CHEMBL3814633)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)49-27(13-14-33(46)58)38(62)51-29(18-34(47)59)39(63)53-31(21-70-69-20-26(45)37(61)50-28(40(64)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-32(56)41(65)52-30(16-22(2)3)43(67)55(5)19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,66)(H,50,61)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448157
(CHEMBL3122215)Show InChI InChI=1S/C18H15ClN6O/c1-11-13(7-20-8-14(11)19)16-17-18(25(2)24-16)23-15(9-22-17)26-10-12-5-3-4-6-21-12/h3-9H,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
(Homo sapiens (Human)) | BDBM50426340
(CHEMBL2321943)Show SMILES COc1cc2N(O)C(=O)[C@@H](N)Cc2cc1Oc1ccccc1 |r| Show InChI InChI=1S/C16H16N2O4/c1-21-14-9-13-10(7-12(17)16(19)18(13)20)8-15(14)22-11-5-3-2-4-6-11/h2-6,8-9,12,20H,7,17H2,1H3/t12-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis |
ACS Med Chem Lett 4: 37-40 (2013)
Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448161
(CHEMBL3122210)Show InChI InChI=1S/C17H14N6O/c1-23-17-16(15(22-23)12-5-4-7-18-9-12)20-10-14(21-17)24-11-13-6-2-3-8-19-13/h2-10H,11H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448159
(CHEMBL3122213)Show SMILES Cn1nc(-c2cnccc2C(F)(F)F)c2ncc(OCc3ccccn3)nc12 Show InChI InChI=1S/C18H13F3N6O/c1-27-17-16(15(26-27)12-8-22-7-5-13(12)18(19,20)21)24-9-14(25-17)28-10-11-4-2-3-6-23-11/h2-9H,10H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180160
(CHEMBL3815099)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C45H69N11O12S2/c1-7-25(4)38-42(65)50-28(14-15-34(46)58)39(62)51-30(21-35(47)59)40(63)52-31(23-70-69-18-16-37(61)49-29(41(64)53-38)20-26-10-12-27(57)13-11-26)43(66)56-17-8-9-32(56)45(68)55(6)33(19-24(2)3)44(67)54(5)22-36(48)60/h10-13,24-25,28-33,38,57H,7-9,14-23H2,1-6H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,65)(H,51,62)(H,52,63)(H,53,64)/t25-,28-,29-,30-,31-,32-,33-,38-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448149
(CHEMBL3122224)Show InChI InChI=1S/C18H21N5O2/c1-4-23(5-2)18(24)16-14-9-10-15(20-17(14)22(3)21-16)25-12-13-8-6-7-11-19-13/h6-11H,4-5,12H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448163
(CHEMBL3122208)Show InChI InChI=1S/C18H15N5O/c1-23-18-14(17(22-23)15-7-3-5-11-20-15)8-9-16(21-18)24-12-13-6-2-4-10-19-13/h2-11H,12H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50179992
(CHEMBL3814395)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-43(67)50-26(13-14-33(45)58)38(62)52-29(18-34(46)59)39(63)54-31(44(68)56-15-7-8-32(56)42(66)53-27(16-22(2)3)37(61)49-19-35(47)60)21-70-69-20-30(48-5)41(65)51-28(40(64)55-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,48,57H,6-8,13-21H2,1-5H3,(H2,45,58)(H2,46,59)(H2,47,60)(H,49,61)(H,50,67)(H,51,65)(H,52,62)(H,53,66)(H,54,63)(H,55,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448162
(CHEMBL3122209)Show InChI InChI=1S/C18H15N5O/c1-23-18-15(17(22-23)13-5-4-9-19-11-13)7-8-16(21-18)24-12-14-6-2-3-10-20-14/h2-11H,12H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448158
(CHEMBL3122214)Show SMILES Cn1nc(-c2ncccc2OC(F)F)c2ncc(OCc3ccccn3)nc12 Show InChI InChI=1S/C18H14F2N6O2/c1-26-17-16(15(25-26)14-12(28-18(19)20)6-4-8-22-14)23-9-13(24-17)27-10-11-5-2-3-7-21-11/h2-9,18H,10H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 6.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448150
(CHEMBL3122225)Show SMILES C[C@@H]1CCCN1C(=O)c1nn(C)c2nc(OCc3ccccn3)ccc12 |r| Show InChI InChI=1S/C19H21N5O2/c1-13-6-5-11-24(13)19(25)17-15-8-9-16(21-18(15)23(2)22-17)26-12-14-7-3-4-10-20-14/h3-4,7-10,13H,5-6,11-12H2,1-2H3/t13-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50179993
(CHEMBL3814165)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)38(62)51-29(18-34(47)59)39(63)53-30(44(68)56-15-7-8-31(56)40(64)52-28(16-22(2)3)37(61)49-19-35(48)60)21-70-69-20-26(45)43(67)55(5)32(41(65)54-36)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,61)(H,50,66)(H,51,62)(H,52,64)(H,53,63)(H,54,65)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448154
(CHEMBL3122218)Show InChI InChI=1S/C19H18N6O/c1-3-25-19-18(17(24-25)15-10-20-9-7-13(15)2)22-11-16(23-19)26-12-14-6-4-5-8-21-14/h4-11H,3,12H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
(Homo sapiens (Human)) | BDBM50426341
(CHEMBL2321944)Show InChI InChI=1S/C15H14N2O3/c16-13-9-10-8-12(20-11-4-2-1-3-5-11)6-7-14(10)17(19)15(13)18/h1-8,13,19H,9,16H2/t13-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis |
ACS Med Chem Lett 4: 37-40 (2013)
Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV |
More data for this
Ligand-Target Pair | |
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
(Homo sapiens (Human)) | BDBM50386310
(CHEMBL2049092)Show InChI InChI=1S/C10H12N2O3/c1-15-7-3-2-6-4-8(11)10(13)12(14)9(6)5-7/h2-3,5,8,14H,4,11H2,1H3/t8-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis |
ACS Med Chem Lett 4: 37-40 (2013)
Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448148
(CHEMBL3122223)Show SMILES CCN(CC)C(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12 Show InChI InChI=1S/C19H23N5O2/c1-5-24(6-2)19(25)17-15-10-11-16(21-18(15)23(4)22-17)26-12-14-9-7-8-13(3)20-14/h7-11H,5-6,12H2,1-4H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448155
(CHEMBL3122217)Show InChI InChI=1S/C17H17N7O/c1-11-13(8-20-23(11)2)15-16-17(24(3)22-15)21-14(9-19-16)25-10-12-6-4-5-7-18-12/h4-9H,10H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448153
(CHEMBL3122219)Show InChI InChI=1S/C20H18N6O/c1-13-7-9-21-10-16(13)18-19-20(26(25-18)15-5-6-15)24-17(11-23-19)27-12-14-4-2-3-8-22-14/h2-4,7-11,15H,5-6,12H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448164
(CHEMBL3122207)Show InChI InChI=1S/C19H16N4O/c1-23-19-16(18(22-23)14-7-3-2-4-8-14)10-11-17(21-19)24-13-15-9-5-6-12-20-15/h2-12H,13H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448160
(CHEMBL3122211)Show InChI InChI=1S/C18H16N6O/c1-12-6-5-9-20-15(12)16-17-18(24(2)23-16)22-14(10-21-17)25-11-13-7-3-4-8-19-13/h3-10H,11H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180165
(CHEMBL3813722)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C45H70N12O12S2/c1-7-24(4)37-42(66)50-28(14-15-34(47)59)39(63)52-30(19-35(48)60)40(64)53-31(22-71-70-21-27(46)38(62)51-29(41(65)54-37)18-25-10-12-26(58)13-11-25)43(67)57-16-8-9-32(57)45(69)56(6)33(17-23(2)3)44(68)55(5)20-36(49)61/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,66)(H,51,62)(H,52,63)(H,53,64)(H,54,65)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial
(Homo sapiens (Human)) | BDBM50386292
(CHEMBL2047851)Show InChI InChI=1S/C9H10N2O2/c10-7-5-6-3-1-2-4-8(6)11(13)9(7)12/h1-4,7,13H,5,10H2/t7-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
MCE
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 14 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Irreversible inhibition of human KAT2 using L-kynurenine as substrate measured every 5 mins over 16 hrs by SpectraMax plate reader analysis |
ACS Med Chem Lett 4: 37-40 (2013)
Article DOI: 10.1021/ml300237v
BindingDB Entry DOI: 10.7270/Q2KH0PNV |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448156
(CHEMBL3122216)Show InChI InChI=1S/C17H15N7O/c1-11-6-8-20-22-14(11)15-16-17(24(2)23-15)21-13(9-19-16)25-10-12-5-3-4-7-18-12/h3-9H,10H2,1-2H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 26 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180154
(CHEMBL3814617)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)43(67)55(5)32(18-34(47)59)41(65)53-30(21-70-69-20-26(45)37(61)51-29(39(63)54-36)17-24-9-11-25(57)12-10-24)44(68)56-15-7-8-31(56)40(64)52-28(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,61)(H,52,64)(H,53,65)(H,54,63)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 31 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180164
(CHEMBL3814120)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)CC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C45H70N12O12S2/c1-7-24(4)37-42(66)50-28(14-15-34(47)59)39(63)52-31(19-35(48)60)44(68)56(6)33(22-71-70-21-27(46)38(62)51-29(40(64)54-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-32(57)41(65)53-30(17-23(2)3)43(67)55(5)20-36(49)61/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,66)(H,51,62)(H,52,63)(H,53,65)(H,54,64)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 34 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448152
(CHEMBL3122221)Show SMILES CCC(C)NC(=O)c1nn(C)c2nc(OCc3cccc(C)n3)ccc12 Show InChI InChI=1S/C19H23N5O2/c1-5-12(2)21-19(25)17-15-9-10-16(22-18(15)24(4)23-17)26-11-14-8-6-7-13(3)20-14/h6-10,12H,5,11H2,1-4H3,(H,21,25) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 42 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448147
(CHEMBL3122222)Show InChI InChI=1S/C17H19N5O2/c1-4-18-17(23)15-13-8-9-14(20-16(13)22(3)21-15)24-10-12-7-5-6-11(2)19-12/h5-9H,4,10H2,1-3H3,(H,18,23) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 55 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448145
(CHEMBL3122206)Show InChI InChI=1S/C17H20N6O2/c1-4-23(5-2)17(24)15-14-16(22(3)21-15)20-13(10-19-14)25-11-12-8-6-7-9-18-12/h6-10H,4-5,11H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 58 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180158
(CHEMBL3813858)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N(C)[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C45H70N12O12S2/c1-7-24(4)37-42(66)51-28(14-15-34(47)59)39(63)53-30(19-35(48)60)43(67)56(6)33(22-71-70-21-27(46)38(62)52-29(40(64)54-37)18-25-10-12-26(58)13-11-25)45(69)57-16-8-9-31(57)44(68)55(5)32(17-23(2)3)41(65)50-20-36(49)61/h10-13,23-24,27-33,37,58H,7-9,14-22,46H2,1-6H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,65)(H,51,66)(H,52,62)(H,53,63)(H,54,64)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180159
(CHEMBL3814232)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](N(C)C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC)[C@@H](C)CC |r| Show InChI InChI=1S/C45H70N12O12S2/c1-7-24(4)37-43(67)51-27(14-15-34(46)59)39(63)54-30(19-35(47)60)44(68)56(6)33(45(69)57-16-8-9-32(57)42(66)53-28(17-23(2)3)38(62)50-20-36(48)61)22-71-70-21-31(49-5)41(65)52-29(40(64)55-37)18-25-10-12-26(58)13-11-25/h10-13,23-24,27-33,37,49,58H,7-9,14-22H2,1-6H3,(H2,46,59)(H2,47,60)(H2,48,61)(H,50,62)(H,51,67)(H,52,65)(H,53,66)(H,54,63)(H,55,64)/t24-,27-,28-,29-,30-,31-,32-,33-,37-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 99 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50179994
(CHEMBL3814126)Show SMILES [H][C@@]1([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-42(66)50-27(13-14-33(46)58)39(63)51-29(18-34(47)59)40(64)54-31(44(68)56-15-7-8-32(56)41(65)52-28(16-22(2)3)38(62)49-19-35(48)60)21-70-69-20-26(45)37(61)53-30(43(67)55(36)5)17-24-9-11-25(57)12-10-24/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,66)(H,51,63)(H,52,65)(H,53,61)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 113 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448151
(CHEMBL3122226)Show InChI InChI=1S/C18H19N5O3/c1-22-17-14(16(21-22)18(24)23-8-10-25-11-9-23)5-6-15(20-17)26-12-13-4-2-3-7-19-13/h2-7H,8-12H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 114 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398789
(CHEMBL2180073)Show SMILES C[C@@H](N1CC(C1)Oc1ccccc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C21H25N5O3/c1-14(25-12-17(13-25)29-16-5-3-2-4-6-16)19-23-20-18(21(27)24-19)11-22-26(20)15-7-9-28-10-8-15/h2-6,11,14-15,17H,7-10,12-13H2,1H3,(H,23,24,27)/t14-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 293 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Metabotropic glutamate receptor 5
(Homo sapiens (Human)) | BDBM50448146
(CHEMBL3122205)Show SMILES Cc1cc(CNC(=O)c2nn(C)c3nc(OCc4ccccn4)ccc23)on1 Show InChI InChI=1S/C19H18N6O3/c1-12-9-14(28-24-12)10-21-19(26)17-15-6-7-16(22-18(15)25(2)23-17)27-11-13-5-3-4-8-20-13/h3-9H,10-11H2,1-2H3,(H,21,26) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 899 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]-MPEPy from human mGluR5 expressed in HEK293FT cells after 1 hr by liquid scintillation counting analysis |
J Med Chem 57: 861-77 (2014)
Article DOI: 10.1021/jm401622k
BindingDB Entry DOI: 10.7270/Q27P90WR |
More data for this
Ligand-Target Pair | |
Oxytocin receptor
(Homo sapiens (Human)) | BDBM50180013
(CHEMBL3814904)Show SMILES [H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)N(C)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)[C@@H](C)CC |r| Show InChI InChI=1S/C44H68N12O12S2/c1-6-23(4)36-44(68)55(5)31(13-14-33(46)58)41(65)52-29(18-34(47)59)39(63)53-30(21-70-69-20-26(45)37(61)50-28(40(64)54-36)17-24-9-11-25(57)12-10-24)43(67)56-15-7-8-32(56)42(66)51-27(16-22(2)3)38(62)49-19-35(48)60/h9-12,22-23,26-32,36,57H,6-8,13-21,45H2,1-5H3,(H2,46,58)(H2,47,59)(H2,48,60)(H,49,62)(H,50,61)(H,51,66)(H,52,65)(H,53,63)(H,54,64)/t23-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| >1.01E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Displacement of [3H]8-arginine-vasopressin from human oxytocin receptor expressed in CHO cell membrane incubated for 1 hr by liquid scintillation cou... |
Bioorg Med Chem 24: 3513-20 (2016)
Article DOI: 10.1016/j.bmc.2016.05.062
BindingDB Entry DOI: 10.7270/Q2WH2RXT |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398807
(CHEMBL2180074)Show SMILES CC(N1CC(C1)Oc1ccc(F)cc1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 Show InChI InChI=1S/C21H24FN5O3/c1-13(26-11-17(12-26)30-16-4-2-14(22)3-5-16)19-24-20-18(21(28)25-19)10-23-27(20)15-6-8-29-9-7-15/h2-5,10,13,15,17H,6-9,11-12H2,1H3,(H,24,25,28) | NCI pathway
Reactome pathway
KEGG
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398804
(CHEMBL2177497)Show SMILES CC(N1CC(C1)Oc1ccc(cc1)C#N)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 Show InChI InChI=1S/C22H24N6O3/c1-14(27-12-18(13-27)31-17-4-2-15(10-23)3-5-17)20-25-21-19(22(29)26-20)11-24-28(21)16-6-8-30-9-7-16/h2-5,11,14,16,18H,6-9,12-13H2,1H3,(H,25,26,29) | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Sodium-dependent dopamine transporter
(Homo sapiens (Human)) | BDBM50398800
(CHEMBL2180069)Show SMILES C[C@@H](N1CC(C1)Oc1ncccn1)c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C19H23N7O3/c1-12(25-10-14(11-25)29-19-20-5-2-6-21-19)16-23-17-15(18(27)24-16)9-22-26(17)13-3-7-28-8-4-13/h2,5-6,9,12-14H,3-4,7-8,10-11H2,1H3,(H,23,24,27)/t12-/m1/s1 | NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human DAT |
J Med Chem 55: 9055-68 (2012)
Article DOI: 10.1021/jm3009635
BindingDB Entry DOI: 10.7270/Q2CR5VHK |
More data for this
Ligand-Target Pair | |
Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C
(Homo sapiens (Human)) | BDBM50300099
(6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4...)Show InChI InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22) | KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 0.400 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE1C expressed in Sf9 cells using [3H]cAMP as substrate after 30 mins by scintillation proximity assay |
J Med Chem 55: 9045-54 (2012)
Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79 |
More data for this
Ligand-Target Pair | |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
(Homo sapiens (Human)) | BDBM50300099
(6-benzyl-1-cyclopentyl-1,5-dihydro-4H-pyrazolo[3,4...)Show InChI InChI=1S/C17H18N4O/c22-17-14-11-18-21(13-8-4-5-9-13)16(14)19-15(20-17)10-12-6-2-1-3-7-12/h1-3,6-7,11,13H,4-5,8-10H2,(H,19,20,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| MMDB
PDB
Article
PubMed
| n/a | n/a | 0.800 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay |
J Med Chem 55: 9045-54 (2012)
Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
(Homo sapiens (Human)) | BDBM50397844
(CHEMBL2179099)Show SMILES C[C@@H]1CN(Cc2ccc(F)cc2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-2-4-16(23)5-3-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-6-8-30-9-7-17/h2-5,10,14,17,19H,6-9,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 0.900 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay |
J Med Chem 55: 9045-54 (2012)
Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79 |
More data for this
Ligand-Target Pair | |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
(Homo sapiens (Human)) | BDBM50397850
(CHEMBL2179093)Show InChI InChI=1S/C17H18N4O2/c22-17-14-11-18-21(13-6-8-23-9-7-13)16(14)19-15(20-17)10-12-4-2-1-3-5-12/h1-5,11,13H,6-10H2,(H,19,20,22) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay |
J Med Chem 55: 9045-54 (2012)
Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79 |
More data for this
Ligand-Target Pair | |
Monoglyceride lipase
(Homo sapiens (Human)) | BDBM50255776
(CHEMBL4075310)Show SMILES [H][C@@]12CN(C[C@]1([H])[C@H]2c1ccn(n1)-c1ccc(F)cc1)C(=O)OC(C(F)(F)F)C(F)(F)F |r| Show InChI InChI=1S/C18H14F7N3O2/c19-9-1-3-10(4-2-9)28-6-5-13(26-28)14-11-7-27(8-12(11)14)16(29)30-15(17(20,21)22)18(23,24)25/h1-6,11-12,14-15H,7-8H2/t11-,12+,14+ | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Worldwide Research and Development , 610 Main Street , Cambridge , Massachusetts 02139 , United States.
Curated by ChEMBL
| Assay Description
Inhibition of recombinant human MAGL using fluorogenic-7HCA as substrate preincubated for 30 mins followed by substrate addition measured after 60 mi... |
J Med Chem 61: 3008-3026 (2018)
Article DOI: 10.1021/acs.jmedchem.8b00070
BindingDB Entry DOI: 10.7270/Q2S46VD4 |
More data for this
Ligand-Target Pair | |
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A
(Homo sapiens (Human)) | BDBM50397845
(CHEMBL2177125)Show SMILES C[C@@H]1CN(Cc2cccc(F)c2)C[C@H]1c1nc2n(ncc2c(=O)[nH]1)C1CCOCC1 |r| Show InChI InChI=1S/C22H26FN5O2/c1-14-11-27(12-15-3-2-4-16(23)9-15)13-19(14)20-25-21-18(22(29)26-20)10-24-28(21)17-5-7-30-8-6-17/h2-4,9-10,14,17,19H,5-8,11-13H2,1H3,(H,25,26,29)/t14-,19-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 1.20 | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Inc.
Curated by ChEMBL
| Assay Description
Inhibition of human recombinant PDE9A expressed in Sf9 cells using [3H]cGMP as substrate after 30 mins by scintillation proximity assay |
J Med Chem 55: 9045-54 (2012)
Article DOI: 10.1021/jm3007799
BindingDB Entry DOI: 10.7270/Q24J0G79 |
More data for this
Ligand-Target Pair | |
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