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PDB code 1VJ3

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 1 hit 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)

  (205/205 = 100%)†
(Pneumocystis carinii)		BDBM50058401
PNG
(2,4-Diamino-5-[4-chloro-3-[3-[2-(acetyloxy)ethyl]-...)
Show SMILES CCc1nc(N)nc(N)c1-c1ccc(Cl)c(c1)\N=N\N(CCOC(C)=O)Cc1ccccc1
Show InChI InChI=1S/C23H26ClN7O2/c1-3-19-21(22(25)28-23(26)27-19)17-9-10-18(24)20(13-17)29-30-31(11-12-33-15(2)32)14-16-7-5-4-6-8-16/h4-10,13H,3,11-12,14H2,1-2H3,(H4,25,26,27,28)/b30-29+
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Article
PubMed
n/an/a 170n/an/an/an/an/an/a



University of Nottingham

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against Pneumocystis carinii dihydrofolate reductase

J Med Chem 40: 1886-93 (1997)


Article DOI: 10.1021/jm970050n
BindingDB Entry DOI: 10.7270/Q2RJ4HK9
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