Ligand profile

CHEMBL30938

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01960 — Dihydrofolate reductase

Via homolog UniProt P0ABQ4 Formula C₁₉H₂₅N₅O₂
pchembl 9.31 ~0.5 nM
Mol. weight 355.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL30938
UniProt (similar protein)
P0ABQ4
pchembl
9.310 (~0.5 nM)
Target protein
KP13_01960

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 355.44 Da
LogP (Crippen) 2.57
H-bond donors 2
H-bond acceptors 7
TPSA 99.52 Ų
Rotatable bonds 4
Aromatic rings 2 / 4
Heavy atoms 26
Fraction sp³ C 0.47
Formula C₁₉H₂₅N₅O₂

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 99.5
  • −1 ≤ LogP ≤ 5 2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 355.4
  • LogP ≤ 5 2.57
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 99.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1cc(OC)cc(N2C3CCC2CC(c2cnc(N)nc2N)C3)c1
InChI 
InChI=1S/C19H25N5O2/c1-25-15-7-14(8-16(9-15)26-2)24-12-3-4-13(24)6-11(5-12)17-10-22-19(21)23-18(17)20/h7-13H,3-6H2,1-2H3,(H4,20,21,22,23)
InChIKey 
JGPAZLDJBCRUKN-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)