Ligand profile

ZINC585150371

Virtual-screening candidate from ZINC.

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog UniProt P0CO23 Formula C₁₅H₂₀N₄O₃
Tanimoto 0.58
Mol. weight 304.35 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC585150371
UniProt (similar protein)
P0CO23
Tanimoto
0.576
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 304.35 Da
LogP (Crippen) 0.88
H-bond donors 1
H-bond acceptors 6
TPSA 78.27 Ų
Rotatable bonds 9
Aromatic rings 2 / 2
Heavy atoms 22
Fraction sp³ C 0.40
Formula C₁₅H₂₀N₄O₃

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 78.3
  • −1 ≤ LogP ≤ 5 0.88
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 304.3
  • LogP ≤ 5 0.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 78.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H](Oc1ccccc1)C(=O)NCCOCCn1cncn1
InChI 
InChI=1S/C15H20N4O3/c1-13(22-14-5-3-2-4-6-14)15(20)17-7-9-21-10-8-19-12-16-11-18-19/h2-6,11-13H,7-10H2,1H3,(H,17,20)/t13-/m0/s1
InChIKey 
CIWJUNPSPJEWHA-ZDUSSCGKSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL418642
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)