new BindingDB logo
myBDB logout

BDBM50291804 1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihydro-[1,3,5]triazine-2,4-diamine::CHEMBL20975

SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1

InChI Key: InChIKey=DGQWEZFLVCMZJD-UHFFFAOYSA-N

Data: 5 KI

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 50291804   
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
Dihydrofolate Reductase (DHFR)


(Pneumocystis carinii)
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
PDB
MMDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
2.82n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.


J Med Chem 38: 967-72 (1995)


BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Gallus gallus (Chicken))
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Homo sapiens (Human))
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
42.7n/an/an/an/an/an/an/an/a



COR Therapeutics Inc.

Curated by ChEMBL


Assay Description
Inhibition of human dihydrofolate reductase (DHFR)


J Med Chem 38: 967-72 (1995)


BindingDB Entry DOI: 10.7270/Q2Z039BN
More data for this
Ligand-Target Pair
Thymidylate synthase (TS)


(Leishmania major)
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
224n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of dihydrofolate reductase (DHFR) from Leishmania major


J Med Chem 30: 1218-24 (1987)

Checked by Author
BindingDB Entry DOI: 10.7270/Q21V5FJ0
More data for this
Ligand-Target Pair
Dihydrofolate reductase


(Lactobacillus casei)
BDBM50291804
PNG
(1-(3-Benzylsulfanyl-phenyl)-6,6-dimethyl-1,6-dihyd...)
Show SMILES CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1 |t:3,6|
Show InChI InChI=1S/C18H21N5S/c1-18(2)22-16(19)21-17(20)23(18)14-9-6-10-15(11-14)24-12-13-7-4-3-5-8-13/h3-11H,12H2,1-2H3,(H4,19,20,21,22)
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
1.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)


J Med Chem 27: 129-43 (1984)


BindingDB Entry DOI: 10.7270/Q2TT4S5M
More data for this
Ligand-Target Pair