Ligand profile

ZINC767103616

Virtual-screening candidate from ZINC.

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog UniProt P0CO23 Formula C₁₅H₂₀N₄O₂
Tanimoto 0.53
Mol. weight 288.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC767103616
UniProt (similar protein)
P0CO23
Tanimoto
0.525
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 288.35 Da
LogP (Crippen) 0.78
H-bond donors 2
H-bond acceptors 5
TPSA 80.04 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 21
Fraction sp³ C 0.40
Formula C₁₅H₂₀N₄O₂

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 80.0
  • −1 ≤ LogP ≤ 5 0.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 288.4
  • LogP ≤ 5 0.78
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 80.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(CCCn1cncn1)N[C@@H](CO)Cc1ccccc1
InChI 
InChI=1S/C15H20N4O2/c20-10-14(9-13-5-2-1-3-6-13)18-15(21)7-4-8-19-12-16-11-17-19/h1-3,5-6,11-12,14,20H,4,7-10H2,(H,18,21)/t14-/m1/s1
InChIKey 
QWHJJLQFFMGRFP-CQSZACIVSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL423851
Homolog
P0CO23

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_03770.

PDB 5

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

Ligand PDB entry

ChEMBL 15

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

Compound Potency (pchembl)

ZINC 33

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

Compound Similarity (Tanimoto)