Found 681 hits with Last Name = 'desai' and Initial = 'a' 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 |
15-hydroxyprostaglandin dehydrogenase [NAD(+)]
(Homo sapiens (Human)) | BDBM50266252
(CHEMBL4061483)Show SMILES CCCC[S+]([O-])c1sc2nc(cc(-c3ccccc3)c2c1N)-c1cccs1 Show InChI InChI=1S/C21H20N2OS3/c1-2-3-12-27(24)21-19(22)18-15(14-8-5-4-6-9-14)13-16(23-20(18)26-21)17-10-7-11-25-17/h4-11,13H,2-3,12,22H2,1H3 | PDB MMDB
Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| PC cid PC sid UniChem
Similars
| Article PubMed
| 0.100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.2c01299 BindingDB Entry DOI: 10.7270/Q23X8BSB |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Homo sapiens (Human)) | BDBM50578225
(CHEMBL4869303)Show SMILES CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1 | PDB
KEGG
UniProtKB/SwissProt
antibodypedia GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 0.540 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to full length human His-MBP-TNNI3K assessed as off-rate constant in presence of rhodamine green labeled GW805818X by fluorescence c... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00700 BindingDB Entry DOI: 10.7270/Q23X8BG9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PubMed
| 0.840 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320792
(CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...)Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069035
((7R,9aS)-7-Phenoxymethyl-2-phenyl-octahydro-pyrido...)Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccc1 Show InChI InChI=1S/C21H26N2O/c1-3-7-19(8-4-1)23-14-13-22-15-18(11-12-20(22)16-23)17-24-21-9-5-2-6-10-21/h1-10,18,20H,11-17H2/t18-,20+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320793
(CHEMBL1165305 | Methyl5-(5-[(2,4-diamino-6-quinazo...)Show SMILES COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320791
(6-[(3,4-Dimethoxyanilino)methyl]-2,4-quinazolinedi...)Show InChI InChI=1S/C17H19N5O2/c1-23-14-6-4-11(8-15(14)24-2)20-9-10-3-5-13-12(7-10)16(18)22-17(19)21-13/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 1.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069036
((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...)Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069036
((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...)Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069037
((7R,9aS)-7-Phenoxymethyl-2-pyridin-2-yl-octahydro-...)Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccn1 Show InChI InChI=1S/C20H25N3O/c1-2-6-19(7-3-1)24-16-17-9-10-18-15-23(13-12-22(18)14-17)20-8-4-5-11-21-20/h1-8,11,17-18H,9-10,12-16H2/t17-,18+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069039
((7S,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...)Show SMILES Fc1ccc(OC[C@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069048
((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-pyrimidin-2-...)Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C19H23FN4O/c20-16-3-6-18(7-4-16)25-14-15-2-5-17-13-24(11-10-23(17)12-15)19-21-8-1-9-22-19/h1,3-4,6-9,15,17H,2,5,10-14H2/t15-,17+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 2.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069034
((7R,9aS)-2-(5-Chloro-pyridin-2-yl)-7-(4-fluoro-phe...)Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ccc(Cl)cn2)cc1 Show InChI InChI=1S/C20H23ClFN3O/c21-16-2-8-20(23-11-16)25-10-9-24-12-15(1-5-18(24)13-25)14-26-19-6-3-17(22)4-7-19/h2-4,6-8,11,15,18H,1,5,9-10,12-14H2/t15-,18+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 3.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320794
(CHEMBL1165306 | Methyl4-[(5-[(2,4-diamino-6-quinaz...)Show SMILES COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1 Show InChI InChI=1S/C25H25N5O4/c1-32-21-10-8-18(12-22(21)34-14-15-3-6-17(7-4-15)24(31)33-2)28-13-16-5-9-20-19(11-16)23(26)30-25(27)29-20/h3-12,28H,13-14H2,1-2H3,(H4,26,27,29,30) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM21398
(4-[4-(4-Chloro-phenyl)-4-hydroxy-piperidin-1-yl]-1...)Show SMILES OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1 Show InChI InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| PubMed
| 3.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069041
((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...)Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 3.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069047
((7R,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...)Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 3.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320790
(4-(5-[(2,4-diamino-6-quinazolinyl)methyl]amino-2-m...)Show SMILES COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(O)=O Show InChI InChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 3.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069038
(7-Phenoxymethyl-2-pyrimidin-2-yl-octahydro-pyrido[...)Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 3.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320791
(6-[(3,4-Dimethoxyanilino)methyl]-2,4-quinazolinedi...)Show InChI InChI=1S/C17H19N5O2/c1-23-14-6-4-11(8-15(14)24-2)20-9-10-3-5-13-12(7-10)16(18)22-17(19)21-13/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 4.75 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burk plot |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069042
((7R,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(4-fluoro-ph...)Show SMILES Fc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ccc(F)cc2)cc1 Show InChI InChI=1S/C21H24F2N2O/c22-17-2-7-19(8-3-17)25-12-11-24-13-16(1-6-20(24)14-25)15-26-21-9-4-18(23)5-10-21/h2-5,7-10,16,20H,1,6,11-15H2/t16-,20+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 5.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320792
(CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...)Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| MMDB PDB Article PubMed
| 5.68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by Lineweaver-Burk plot |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM18268
(5-methyl-6-{[(3,4,5-trimethoxyphenyl)amino]methyl}...)Show InChI InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem
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| MMDB PDB Article PubMed
| 6.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50320792
(CHEMBL1165388 | Ethyl4-(5-[(2,4-diamino-6-quinazol...)Show SMILES CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-3-30-20(28)5-4-10-31-19-12-15(7-9-18(19)29-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL MMDB PC cid PC sid PDB UniChem
Similars
| Article PubMed
| 9.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50320791
(6-[(3,4-Dimethoxyanilino)methyl]-2,4-quinazolinedi...)Show InChI InChI=1S/C17H19N5O2/c1-23-14-6-4-11(8-15(14)24-2)20-9-10-3-5-13-12(7-10)16(18)22-17(19)21-13/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 11.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
Serine/threonine-protein kinase TNNI3K
(Mus musculus) | BDBM50578225
(CHEMBL4869303)Show SMILES CNc1cc(Oc2c(Cl)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2Cl)ncn1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| PDB Article PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| Assay Description Binding affinity to full length mouse His-MBP-TNNI3K assessed as off-rate constant in presence of rhodamine green labeled GW805818X by fluorescence c... |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.1c00700 BindingDB Entry DOI: 10.7270/Q23X8BG9 |
More data for this Ligand-Target Pair | 3D Structure (crystal) |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50320793
(CHEMBL1165305 | Methyl5-(5-[(2,4-diamino-6-quinazo...)Show SMILES COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC Show InChI InChI=1S/C22H27N5O4/c1-29-18-9-7-15(12-19(18)31-10-4-3-5-20(28)30-2)25-13-14-6-8-17-16(11-14)21(23)27-22(24)26-17/h6-9,11-12,25H,3-5,10,13H2,1-2H3,(H4,23,24,26,27) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 13 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069043
((7R,9aS)-7-(4-Methoxy-phenoxymethyl)-2-pyrimidin-2...)Show SMILES COc1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C20H26N4O2/c1-25-18-5-7-19(8-6-18)26-15-16-3-4-17-14-24(12-11-23(17)13-16)20-21-9-2-10-22-20/h2,5-10,16-17H,3-4,11-15H2,1H3/t16-,17+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 18 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069049
((7R,9aS)-7-(4-tert-Butyl-phenoxymethyl)-2-pyrimidi...)Show SMILES CC(C)(C)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C23H32N4O/c1-23(2,3)19-6-9-21(10-7-19)28-17-18-5-8-20-16-27(14-13-26(20)15-18)22-24-11-4-12-25-22/h4,6-7,9-12,18,20H,5,8,13-17H2,1-3H3/t18-,20+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50320794
(CHEMBL1165306 | Methyl4-[(5-[(2,4-diamino-6-quinaz...)Show SMILES COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1 Show InChI InChI=1S/C25H25N5O4/c1-32-21-10-8-18(12-22(21)34-14-15-3-6-17(7-4-15)24(31)33-2)28-13-16-5-9-20-19(11-16)23(26)30-25(27)29-20/h3-12,28H,13-14H2,1-2H3,(H4,26,27,29,30) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 24.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
Bifunctional dihydrofolate reductase-thymidylate synthase
(Trypanosoma cruzi) | BDBM50320789
(CHEMBL1164234 | methyl5-{5-[[(2,4-diamino-6-quinaz...)Show SMILES CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1 Show InChI InChI=1S/C25H33N5O4/c1-4-12-30(16-17-8-10-20-19(14-17)24(26)29-25(27)28-20)18-9-11-21(32-2)22(15-18)34-13-6-5-7-23(31)33-3/h8-11,14-15H,4-7,12-13,16H2,1-3H3,(H4,26,27,28,29) | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 24.9 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of Trypanosoma cruzi DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50329179
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
Cholecystokinin receptor type A
(Homo sapiens (Human)) | BDBM50329179
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 25 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
Cholecystokinin receptor type A
(Homo sapiens (Human)) | BDBM50380728
(CHEMBL2017835)Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1 |r| Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 29 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-CCK] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069036
((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...)Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069036
((7S,9aS)-7-Phenoxymethyl-2-pyrimidin-2-yl-octahydr...)Show SMILES C(Oc1ccccc1)[C@H]1CC[C@H]2CN(CCN2C1)c1ncccn1 Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2/t16-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 38 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069044
((7R,9aR)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...)Show SMILES Fc1ccc(OC[C@@H]2CC[C@@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069035
((7R,9aS)-7-Phenoxymethyl-2-phenyl-octahydro-pyrido...)Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccc1 Show InChI InChI=1S/C21H26N2O/c1-3-7-19(8-4-1)23-14-13-22-15-18(11-12-20(22)16-23)17-24-21-9-5-2-6-10-21/h1-10,18,20H,11-17H2/t18-,20+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50001884
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PubMed
| 47 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Dihydrofolate reductase
(Homo sapiens (Human)) | BDBM50320790
(4-(5-[(2,4-diamino-6-quinazolinyl)methyl]amino-2-m...)Show SMILES COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(O)=O Show InChI InChI=1S/C20H23N5O4/c1-28-16-7-5-13(10-17(16)29-8-2-3-18(26)27)23-11-12-4-6-15-14(9-12)19(21)25-20(22)24-15/h4-7,9-10,23H,2-3,8,11H2,1H3,(H,26,27)(H4,21,22,24,25) | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 49.8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alabama
Curated by ChEMBL
| Assay Description Inhibition of human DHFR by spectrophotometric assay |
Bioorg Med Chem 18: 4056-66 (2010)
Article DOI: 10.1016/j.bmc.2010.04.020 BindingDB Entry DOI: 10.7270/Q26110GG |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069039
((7S,9aS)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...)Show SMILES Fc1ccc(OC[C@H]2CC[C@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 68 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50380728
(CHEMBL2017835)Show SMILES Cc1cc(C)cc(C[C@H]2CCCCN2C(=O)CN2c3ccccc3-n3c(nnc3-c3ccccc3)[C@H](Cc3n[nH]c4ccccc34)C2=O)c1 |r| Show InChI InChI=1S/C40H39N7O2/c1-26-20-27(2)22-28(21-26)23-30-14-10-11-19-45(30)37(48)25-46-35-17-8-9-18-36(35)47-38(29-12-4-3-5-13-29)43-44-39(47)32(40(46)49)24-34-31-15-6-7-16-33(31)41-42-34/h3-9,12-13,15-18,20-22,30,32H,10-11,14,19,23-25H2,1-2H3,(H,41,42)/t30-,32+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 69 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-BDZ-2] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50329179
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 71 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-CCK] from wild-type human CCK2R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069045
((7S,9aR)-7-(4-Fluoro-phenoxymethyl)-2-(5-fluoro-py...)Show SMILES Fc1ccc(OC[C@H]2CC[C@@H]3CN(CCN3C2)c2ncc(F)cn2)cc1 Show InChI InChI=1S/C19H22F2N4O/c20-15-2-5-18(6-3-15)26-13-14-1-4-17-12-25(8-7-24(17)11-14)19-22-9-16(21)10-23-19/h2-3,5-6,9-10,14,17H,1,4,7-8,11-13H2/t14-,17+/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 106 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(4) dopamine receptor
(Homo sapiens (Human)) | BDBM50069046
(4-((7R,9aS)-2-Pyrimidin-2-yl-octahydro-pyrido[1,2-...)Show SMILES COC(=O)c1ccc(OC[C@@H]2CC[C@H]3CN(CCN3C2)c2ncccn2)cc1 Show InChI InChI=1S/C21H26N4O3/c1-27-20(26)17-4-7-19(8-5-17)28-15-16-3-6-18-14-25(12-11-24(18)13-16)21-22-9-2-10-23-21/h2,4-5,7-10,16,18H,3,6,11-15H2,1H3/t16-,18+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 127 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity at human D4 dopamine receptor in CHO cells by [3H]-spiperone displacment. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50001884
(2-[4-(4-Methyl-benzyl)-piperazin-1-yl]-1-(2-methyl...)Show SMILES CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8| Show InChI InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem
Patents
Similars
| DrugBank PubMed
| 155 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
Cholecystokinin receptor type A
(Homo sapiens (Human)) | BDBM50329179
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 166 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-BDZ-1] from wild-type human CCK1R at allosteric site expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
Gastrin/cholecystokinin type B receptor
(Homo sapiens (Human)) | BDBM50329179
(2-((4S)-4-((1H-indol-3-yl)methyl)-5-oxo-1-phenyl-4...)Show SMILES CC(C)N(Cc1ccccc1)C(=O)CN1c2ccccc2-n2c(nnc2-c2ccccc2)[C@H](Cc2c[nH]c3ccccc23)C1=O |r| Show InChI InChI=1S/C37H34N6O2/c1-25(2)41(23-26-13-5-3-6-14-26)34(44)24-42-32-19-11-12-20-33(32)43-35(27-15-7-4-8-16-27)39-40-36(43)30(37(42)45)21-28-22-38-31-18-10-9-17-29(28)31/h3-20,22,25,30,38H,21,23-24H2,1-2H3/t30-/m0/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| Purchase
CHEMBL PC cid PC sid UniChem
Similars
| Article PubMed
| 170 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Mayo Clinic
Curated by ChEMBL
| Assay Description Displacement of [125I-BDZ-2] from wild-type human CCK2R expressed in CHO cells after 60 mins by scintillation counter |
J Med Chem 58: 9562-77 (2015)
Article DOI: 10.1021/acs.jmedchem.5b01110 BindingDB Entry DOI: 10.7270/Q29K4D33 |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069038
(7-Phenoxymethyl-2-pyrimidin-2-yl-octahydro-pyrido[...)Show InChI InChI=1S/C19H24N4O/c1-2-5-18(6-3-1)24-15-16-7-8-17-14-23(12-11-22(17)13-16)19-20-9-4-10-21-19/h1-6,9-10,16-17H,7-8,11-15H2 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
Similars
| PubMed
| 185 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |
D(2) dopamine receptor
(Homo sapiens (Human)) | BDBM50069037
((7R,9aS)-7-Phenoxymethyl-2-pyridin-2-yl-octahydro-...)Show SMILES C(Oc1ccccc1)[C@@H]1CC[C@H]2CN(CCN2C1)c1ccccn1 Show InChI InChI=1S/C20H25N3O/c1-2-6-19(7-3-1)24-16-17-9-10-18-15-23(13-12-22(18)14-17)20-8-4-5-11-21-20/h1-8,11,17-18H,9-10,12-16H2/t17-,18+/m1/s1 | PDB
Reactome pathway KEGG
UniProtKB/SwissProt
DrugBank antibodypedia GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Similars
| PubMed
| 187 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Pfizer Central Research
Curated by ChEMBL
| Assay Description In vitro binding affinity against human D2 dopamine receptor in CHO cells by [3H]-spiperone displacement. |
Bioorg Med Chem Lett 8: 725-30 (1999)
BindingDB Entry DOI: 10.7270/Q29Z941K |
More data for this Ligand-Target Pair | |