BindingDB logo
myBDB logout

PubMed code 26518975

Compile data set for download or QSAR
Found 9 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
Purchase

CHEMBL
DrugBank
MCE
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

DrugBank
MMDB
PDB
Article
PubMed
n/an/a 18n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178023
PNG
(4-[2-(2,4-Diamino-5,6,7,8-tetrahydropyrido[3,2-d]p...)
Show SMILES Nc1nc(N)c2NC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C21H26N6O5/c22-18-17-14(26-21(23)27-18)8-7-13(24-17)6-3-11-1-4-12(5-2-11)19(30)25-15(20(31)32)9-10-16(28)29/h1-2,4-5,13,15,24H,3,6-10H2,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t13?,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 40n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178024
PNG
(4-[2-(2,4-Diamino-5-formyl-5,6,7,8-tetrahydropyrid...)
Show SMILES Nc1nc(N)c2N(C=O)C(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C22H26N6O6/c23-19-18-15(26-22(24)27-19)8-7-14(28(18)11-29)6-3-12-1-4-13(5-2-12)20(32)25-16(21(33)34)9-10-17(30)31/h1-2,4-5,11,14,16H,3,6-10H2,(H,25,32)(H,30,31)(H,33,34)(H4,23,24,26,27)/t14?,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 41n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178027
PNG
(4-[2-(2-Diamino-4-hydroxy-5,6,7,8-tetrahydropyrido...)
Show SMILES Nc1nc(O)c2NC(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C21H25N5O6/c22-21-25-14-8-7-13(23-17(14)19(30)26-21)6-3-11-1-4-12(5-2-11)18(29)24-15(20(31)32)9-10-16(27)28/h1-2,4-5,13,15,23H,3,6-10H2,(H,24,29)(H,27,28)(H,31,32)(H3,22,25,26,30)/t13?,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 59n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178029
PNG
(4-[2-(2-Amino-4-hydroxy-5-allyl-5,6,7,8-tetrahydro...)
Show SMILES Nc1nc(O)c2N(CC=C)C(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C24H29N5O6/c1-2-13-29-16(9-10-17-20(29)22(33)28-24(25)27-17)8-5-14-3-6-15(7-4-14)21(32)26-18(23(34)35)11-12-19(30)31/h2-4,6-7,16,18H,1,5,8-13H2,(H,26,32)(H,30,31)(H,34,35)(H3,25,27,28,33)/t16?,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 298n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178030
PNG
(N-[4-[2-(2,4-Diamino-5-formyl-5,6,7,8-tetrahydropy...)
Show SMILES Nc1nc(N)c2N(C=O)C(CNc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1 |r|
Show InChI InChI=1S/C21H25N7O6/c22-18-17-14(26-21(23)27-18)6-5-13(28(17)10-29)9-24-12-3-1-11(2-4-12)19(32)25-15(20(33)34)7-8-16(30)31/h1-4,10,13,15,24H,5-9H2,(H,25,32)(H,30,31)(H,33,34)(H4,22,23,26,27)/t13?,15-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 590n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178026
PNG
(4-[2-[2,4-Diamino-5-(2,3-dibromopropyl)-5,6,7,8-te...)
Show SMILES Nc1nc(N)c2N(CC(Br)CBr)C(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C24H30Br2N6O5/c25-11-15(26)12-32-16(7-8-17-20(32)21(27)31-24(28)30-17)6-3-13-1-4-14(5-2-13)22(35)29-18(23(36)37)9-10-19(33)34/h1-2,4-5,15-16,18H,3,6-12H2,(H,29,35)(H,33,34)(H,36,37)(H4,27,28,30,31)/t15?,16?,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 680n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178025
PNG
(4-[2-(2,4-Diamino-5-allyl-5,6,7,8-tetrahydropyrido...)
Show SMILES Nc1nc(N)c2N(CC=C)C(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C24H30N6O5/c1-2-13-30-16(9-10-17-20(30)21(25)29-24(26)28-17)8-5-14-3-6-15(7-4-14)22(33)27-18(23(34)35)11-12-19(31)32/h2-4,6-7,16,18H,1,5,8-13H2,(H,27,33)(H,31,32)(H,34,35)(H4,25,26,28,29)/t16?,18-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 706n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM178028
PNG
(4-[2-(2-Amino-4-hydroxy-5-formyl-5,6,7,8- tetrahyd...)
Show SMILES Nc1nc(O)c2N(C=O)C(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CCc2n1
Show InChI InChI=1S/C22H25N5O7/c23-22-25-15-8-7-14(27(11-28)18(15)20(32)26-22)6-3-12-1-4-13(5-2-12)19(31)24-16(21(33)34)9-10-17(29)30/h1-2,4-5,11,14,16H,3,6-10H2,(H,24,31)(H,29,30)(H,33,34)(H3,23,25,26,32)/t14?,16-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 1.01E+4n/an/an/an/a7.5n/a



Peking University



Assay Description
The recombinant human (rh) DHFR was purchased from Sigma-Aldrich (Shanghai, China). All rhDHFR enzymes were assayed spectrophotometrically in a solut...


Chem Biol Drug Des 87: 444-54 (2016)


Article DOI: 10.1111/cbdd.12681
BindingDB Entry DOI: 10.7270/Q2862F60
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%