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PDB code 1LY3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 3 hits 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 (DHFR)

  (206/206 = 100%)
(Pneumocystis carinii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
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CHEMBL
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PC cid
PC sid
PDB
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DrugBank
PDB
Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibitory activity against Dihydrofolate reductase from Pneumocystis carinii (pcDHFR)


J Med Chem 41: 3426-34 (1998)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)

  (206/206 = 100%)
(Pneumocystis carinii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 51: 6195-200 (2008)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dihydrofolate Reductase (DHFR)

  (206/206 = 100%)
(Pneumocystis carinii)
BDBM50066490
PNG
(2,4-DIAMINO-6-[N-(2',5'-DIMETHOXYBENZYL)-N-METHYLA...)
Show SMILES COc1ccc(OC)c(CN(C)c2ccc3nc(N)nc(N)c3c2)c1
Show InChI InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
DrugBank
MMDB
PC cid
PC sid
PDB
UniChem

Similars

DrugBank
PDB
Article
PubMed
n/an/a 87n/an/an/an/an/an/a



Duquesne University

Curated by ChEMBL


Assay Description
Inhibition of Pneumocystis carinii dihydrofolate reductase


J Med Chem 48: 1448-69 (2005)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output