Ligand profile

PRD

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt P0ABQ4 Formula C₁₇H₂₀N₆O₂
pchembl 8.20 ~6.3 nM
Mol. weight 340.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
PRD
UniProt (similar protein)
P0ABQ4
pchembl
8.200 (~6.3 nM)
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 340.39 Da
LogP (Crippen) 1.84
H-bond donors 2
H-bond acceptors 8
TPSA 112.41 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 25
Fraction sp³ C 0.24
Formula C₁₇H₂₀N₆O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 112.4
  • −1 ≤ LogP ≤ 5 1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 340.4
  • LogP ≤ 5 1.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[N@](Cc1cc(ccc1OC)OC)c2cc3c(nc(nc3nc2)N)N
InChI 
InChI=1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
InChIKey 
HZTFNSCZLJLPEO-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Binding sites
PF00186

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_01960.

PDB 34

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 99

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)