BindingDB logo
myBDB logout
Compile Data Set for Download or QSAR

Found 4313 hits from Duquesne University   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
Article
PubMed
0.0800n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM50040861
PNG
((S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUIN...)
Show SMILES Cc1nc2ccc3ccc(CNc4ccc5C(=O)N(Cc5c4)[C@@H](CCC(O)=O)C(O)=O)cc3c2c(=O)[nH]1
Show InChI InChI=1S/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
0.0900n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of TS by spectrophotometry


Bioorg Med Chem 19: 3585-94 (2011)


Article DOI: 10.1016/j.bmc.2011.03.067
BindingDB Entry DOI: 10.7270/Q22V2GGP
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035202
PNG
(CHEMBL291857 | N-[2-(2,7-Dimethoxy-naphthalen-1-yl...)
Show SMILES CCC(=O)NCCc1c(OC)ccc2ccc(OC)cc12
Show InChI InChI=1S/C17H21NO3/c1-4-17(19)18-10-9-14-15-11-13(20-2)7-5-12(15)6-8-16(14)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.0990n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM9019
PNG
(CHEMBL45 | Melatonin | N-[2-(5-methoxy-1H-indol-3-...)
Show SMILES COc1ccc2[nH]cc(CCNC(C)=O)c2c1
Show InChI InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
Article
PubMed
0.120n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50035202
PNG
(CHEMBL291857 | N-[2-(2,7-Dimethoxy-naphthalen-1-yl...)
Show SMILES CCC(=O)NCCc1c(OC)ccc2ccc(OC)cc12
Show InChI InChI=1S/C17H21NO3/c1-4-17(19)18-10-9-14-15-11-13(20-2)7-5-12(15)6-8-16(14)21-3/h5-8,11H,4,9-10H2,1-3H3,(H,18,19)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
0.380n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50061570
PNG
(Bromo-acetic acid 7-methoxy-1-(2-propionylamino-et...)
Show SMILES CCC(=O)NCCc1c(OC(=O)CBr)ccc2ccc(OC)cc12
Show InChI InChI=1S/C18H20BrNO4/c1-3-17(21)20-9-8-14-15-10-13(23-2)6-4-12(15)5-7-16(14)24-18(22)11-19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Melatonin receptor


(Homo sapiens (Human))
BDBM50061569
PNG
(CHEMBL131919 | Chloro-acetic acid 7-methoxy-1-(2-p...)
Show SMILES CCC(=O)NCCc1c(OC(=O)CCl)ccc2ccc(OC)cc12
Show InChI InChI=1S/C18H20ClNO4/c1-3-17(21)20-9-8-14-15-10-13(23-2)6-4-12(15)5-7-16(14)24-18(22)11-19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
7n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of recombinant human dihydrofolate reductase done at 37 degree C in pH 7.4 with compound


J Med Chem 48: 5329-36 (2005)


Article DOI: 10.1021/jm058213s
BindingDB Entry DOI: 10.7270/Q2RV0PF5
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
8n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50126174
PNG
(CHEMBL3628346)
Show SMILES Nc1nc2[nH]c(CCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
9.10n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...


J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Melatonin receptor


(Homo sapiens (Human))
BDBM50061569
PNG
(CHEMBL131919 | Chloro-acetic acid 7-methoxy-1-(2-p...)
Show SMILES CCC(=O)NCCc1c(OC(=O)CCl)ccc2ccc(OC)cc12
Show InChI InChI=1S/C18H20ClNO4/c1-3-17(21)20-9-8-14-15-10-13(23-2)6-4-12(15)5-7-16(14)24-18(22)11-19/h4-7,10H,3,8-9,11H2,1-2H3,(H,20,21)
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
11n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1A expressed in CHO cells


J Med Chem 40: 4195-8 (1998)


Article DOI: 10.1021/jm970437q
BindingDB Entry DOI: 10.7270/Q2930S90
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50126172
PNG
(CHEMBL3628344)
Show SMILES Nc1nc2[nH]c(CCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
13n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...


J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
13n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
15n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50010196
PNG
((R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2C
Show InChI InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
20n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86701
PNG
(3-(bis(4-fluorophenyl)methoxy)-8-methyl-8-aza-bicy...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccc(F)cc1)c1ccc(F)cc1
Show InChI InChI=1S/C21H23F2NO/c1-24-18-10-11-19(24)13-20(12-18)25-21(14-2-6-16(22)7-3-14)15-4-8-17(23)9-5-15/h2-9,18-21H,10-13H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
22n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50005536
PNG
(42-548 | 5-(4-Chloro-phenyl)-2,5-dihydro-3H-imidaz...)
Show SMILES OC1(N2CCN=C2c2ccccc12)c1ccc(Cl)cc1
Show InChI InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)16(20)14-4-2-1-3-13(14)15-18-9-10-19(15)16/h1-8,20H,9-10H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
31n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM22165
PNG
(1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-(3-pheny...)
Show SMILES Fc1ccc(cc1)C(OCCN1CCN(CCCc2ccccc2)CC1)c1ccc(F)cc1
Show InChI InChI=1S/C28H32F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-3,5-6,8-15,28H,4,7,16-22H2
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
31n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86702
PNG
(3-[(4-Chloro-phenyl)-phenyl-methoxy]-8-methyl-8-az...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
45n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
57n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
68n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...


J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50010196
PNG
((R)-3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2...)
Show SMILES COC(=O)C1C2CCC(CC1c1ccc(F)cc1)N2C
Show InChI InChI=1S/C16H20FNO2/c1-18-12-7-8-14(18)15(16(19)20-2)13(9-12)10-3-5-11(17)6-4-10/h3-6,12-15H,7-9H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
74n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86702
PNG
(3-[(4-Chloro-phenyl)-phenyl-methoxy]-8-methyl-8-az...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
83n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
94n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 55: 1758-70 (2012)


Article DOI: 10.1021/jm201688n
BindingDB Entry DOI: 10.7270/Q26Q1ZB5
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
96n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50306577
PNG
((S)-2-({5-[5-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C21H25N5O6S/c22-21-25-17-13(18(29)26-21)10-11(23-17)4-2-1-3-5-12-6-8-15(33-12)19(30)24-14(20(31)32)7-9-16(27)28/h6,8,10,14H,1-5,7,9H2,(H,24,30)(H,27,28)(H,31,32)(H4,22,23,25,26,29)/t14-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
100n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86698
PNG
(BENZTROPINE | CAS_132-17-2 | CHEMBL116590 | NSC_23...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
127n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86207
PNG
(CAS_50-36-2 | COCAINE | NSC_446220)
Show SMILES COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
128n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50306576
PNG
((S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
130n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
130n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT-mediated [3H]MTX uptake expressed in chinese hamster R2 cells at pH 5.5 by dixon plot analysis


J Med Chem 54: 7150-64 (2011)


Article DOI: 10.1021/jm200739e
BindingDB Entry DOI: 10.7270/Q2G16174
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50062912
PNG
(CHEMBL796 | Methylphenidate | alpha-phenyl-2-piper...)
Show SMILES COC(=O)C(C1CCCCN1)c1ccccc1
Show InChI InChI=1S/C14H19NO2/c1-17-14(16)13(11-7-3-2-4-8-11)12-9-5-6-10-15-12/h2-4,7-8,12-13,15H,5-6,9-10H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
KEGG
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
152n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86698
PNG
(BENZTROPINE | CAS_132-17-2 | CHEMBL116590 | NSC_23...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
160n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50002294
PNG
(9-[3-(3,5-Dimethyl-piperazin-1-yl)-propyl]-9H-carb...)
Show SMILES CC1CN(CCCn2c3ccccc3c3ccccc23)CC(C)N1
Show InChI InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
180n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50306576
PNG
((S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
230n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 55: 1758-70 (2012)


Article DOI: 10.1021/jm201688n
BindingDB Entry DOI: 10.7270/Q26Q1ZB5
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
330n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in PCFT-mediated [3H]MTX transport at pH 5.5 an...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Thymidylate synthase


(Homo sapiens (human))
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

PDB
Article
PubMed
340n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human thymidylate synthetase at 37 degree C pH 7.4


J Med Chem 48: 5329-36 (2005)


Article DOI: 10.1021/jm058213s
BindingDB Entry DOI: 10.7270/Q2RV0PF5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proton-coupled folate transporter


(Homo sapiens)
BDBM50393640
PNG
(CHEMBL2158681)
Show SMILES Nc1nc2[nH]c(CCCCc3csc(c3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)8-11(22-16)4-2-1-3-10-7-14(32-9-10)18(29)23-13(19(30)31)5-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
390n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 55: 1758-70 (2012)


Article DOI: 10.1021/jm201688n
BindingDB Entry DOI: 10.7270/Q26Q1ZB5
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50393639
PNG
(CHEMBL2158682)
Show SMILES Nc1nc2[nH]c(CCCCc3cc(cs3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-13(18(29)25-20)8-11(22-16)3-1-2-4-12-7-10(9-32-12)17(28)23-14(19(30)31)5-6-15(26)27/h7-9,14H,1-6H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t14-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
PDB
UniChem
Article
PubMed
420n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of [3H]MTX transport at human PCFT expressed in Chinese hamster R2 cells at pH 5.5 by Dixon plot


J Med Chem 55: 1758-70 (2012)


Article DOI: 10.1021/jm201688n
BindingDB Entry DOI: 10.7270/Q26Q1ZB5
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86697
PNG
(4-TrifluoromethylBZT | 8-Methyl-3-[phenyl-(4-trifl...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
541n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86207
PNG
(CAS_50-36-2 | COCAINE | NSC_446220)
Show SMILES COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2C
Show InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
555n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM50002294
PNG
(9-[3-(3,5-Dimethyl-piperazin-1-yl)-propyl]-9H-carb...)
Show SMILES CC1CN(CCCn2c3ccccc3c3ccccc23)CC(C)N1
Show InChI InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
643n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86702
PNG
(3-[(4-Chloro-phenyl)-phenyl-methoxy]-8-methyl-8-az...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C21H24ClNO/c1-23-18-11-12-19(23)14-20(13-18)24-21(15-5-3-2-4-6-15)16-7-9-17(22)10-8-16/h2-10,18-21H,11-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
680n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Glycinamide ribonucleotide formyltransferase (GARFTase)


(Homo sapiens (Human))
BDBM50027656
PNG
(CHEBI:63616 | LY-2315 | LY-231514 | PEMETREXED | U...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
PDB

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

CHEMBL
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant His-tagged GARFTase assessed as formation of 5,8-dideazafolate from 10-formyl-5,80-dideazafolic acid measured every 1...


J Med Chem 58: 6938-59 (2015)


Article DOI: 10.1021/acs.jmedchem.5b00801
BindingDB Entry DOI: 10.7270/Q2QJ7K3P
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86697
PNG
(4-TrifluoromethylBZT | 8-Methyl-3-[phenyl-(4-trifl...)
Show SMILES CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccc(cc1)C(F)(F)F
Show InChI InChI=1S/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.28E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM18796
PNG
((2S)-2-{[4-(2-{2-amino-4-oxo-1H,4H,7H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]cc(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c2c(=O)[nH]1
Show InChI InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
Purchase

MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

Article
PubMed
1.54E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot


J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86700
PNG
(8-Oxa-norcocaine)
Show SMILES COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1)O2
Show InChI InChI=1S/C16H18O5/c1-19-16(18)14-12-8-7-11(20-12)9-13(14)21-15(17)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3/t11?,12?,13-,14?/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.56E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50027654
PNG
(CHEMBL3335605)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-4-11-7-8-14(32-11)18(29)23-13(19(30)31)5-2-6-15(26)27/h7-9,13H,1-6H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.60E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of PCFT (unknown origin) expressed in Chinese hamster R2/PCFT4 cells assessed as reduction in PCFT-mediated [3H]MTX transport at pH 5.5 an...


J Med Chem 57: 8152-66 (2014)


Article DOI: 10.1021/jm501113m
BindingDB Entry DOI: 10.7270/Q2F47QQS
More data for this
Ligand-Target Pair
Dopamine Transporter (DAT)


(Rattus norvegicus (rat))
BDBM86699
PNG
(4-ARA-127)
Show SMILES COC(=O)[C@@H]1CN(C)CC[C@@H]1c1ccc(Cl)cc1
Show InChI InChI=1S/C14H18ClNO2/c1-16-8-7-12(13(9-16)14(17)18-2)10-3-5-11(15)6-4-10/h3-6,12-13H,7-9H2,1-2H3/t12-,13-/m1/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
UniChem

Similars

Article
PubMed
1.63E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by PDSP Ki Database




J Pharmacol Exp Ther 314: 575-83 (2005)


Article DOI: 10.1124/jpet.105.085829
BindingDB Entry DOI: 10.7270/Q27M06H6
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50354833
PNG
(AGF94 | CHEMBL1834488)
Show SMILES Nc1nc2[nH]c(CCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)8-9(21-15)2-1-3-10-4-6-13(31-10)17(28)22-12(18(29)30)5-7-14(25)26/h4,6,8,12H,1-3,5,7H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.82E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of human PCFT-mediated [3H]MTX uptake expressed in chinese hamster R2 cells at pH 6.8 by dixon plot analysis


J Med Chem 54: 7150-64 (2011)


Article DOI: 10.1021/jm200739e
BindingDB Entry DOI: 10.7270/Q2G16174
More data for this
Ligand-Target Pair
Proton-coupled folate transporter


(Homo sapiens)
BDBM50306576
PNG
((S)-2-({5-[4-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo...)
Show SMILES Nc1nc2[nH]c(CCCCc3ccc(s3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)cc2c(=O)[nH]1
Show InChI InChI=1S/C20H23N5O6S/c21-20-24-16-12(17(28)25-20)9-10(22-16)3-1-2-4-11-5-7-14(32-11)18(29)23-13(19(30)31)6-8-15(26)27/h5,7,9,13H,1-4,6,8H2,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t13-/m0/s1
Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
1.95E+3n/an/an/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Displacement of [3H]MTX from human PCFT expressed in Chinese hamster R2 cells at pH 6.8 by Dixon plot


J Med Chem 53: 1306-18 (2010)


Article DOI: 10.1021/jm9015729
BindingDB Entry DOI: 10.7270/Q23N24B0
More data for this
Ligand-Target Pair
Displayed 1 to 50 (of 4313 total )  |  Next  |  Last  >>
Jump to: