Ligand profile

ZINC5974561

Virtual-screening candidate from ZINC.

Bound to: KP13_31590 — Dihydrofolate reductase type 15

Via homolog UniProt P00382 Formula C₁₈H₁₈N₄O
Tanimoto 1.00
Mol. weight 306.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC5974561
UniProt (similar protein)
P00382
Tanimoto
1.000
Target protein
KP13_31590

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 306.37 Da
LogP (Crippen) 2.81
H-bond donors 2
H-bond acceptors 5
TPSA 87.05 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.11
Formula C₁₈H₁₈N₄O

Drug-likeness

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

Permeability proxy High

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 87.0
  • −1 ≤ LogP ≤ 5 2.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 306.4
  • LogP ≤ 5 2.81
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 87.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1
InChI 
InChI=1S/C18H18N4O/c19-17-15(11-21-18(20)22-17)10-13-6-8-16(9-7-13)23-12-14-4-2-1-3-5-14/h1-9,11H,10,12H2,(H4,19,20,21,22)
InChIKey 
NTVMHTFWSNGDLC-UHFFFAOYSA-N

Provenance

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

Method
LigQ sequence
Query
CHEMBL56146
Homolog
P00382

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_31590.

PDB 24

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

Ligand PDB entry

ChEMBL 100

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)