Ligand profile

ZINC32904430

Virtual-screening candidate from ZINC.

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog UniProt P0CO23 Formula C₁₆H₁₆N₄OS
Tanimoto 0.56
Mol. weight 312.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC32904430
UniProt (similar protein)
P0CO23
Tanimoto
0.561
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 312.40 Da
LogP (Crippen) 2.25
H-bond donors 1
H-bond acceptors 5
TPSA 59.81 Ų
Rotatable bonds 6
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₆N₄OS

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 59.8
  • −1 ≤ LogP ≤ 5 2.25
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 312.4
  • LogP ≤ 5 2.25
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 59.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1cccs1)NCc1ccc(Cn2cncn2)cc1
InChI 
InChI=1S/C16H16N4OS/c21-16(8-15-2-1-7-22-15)18-9-13-3-5-14(6-4-13)10-20-12-17-11-19-20/h1-7,11-12H,8-10H2,(H,18,21)
InChIKey 
OGTTULYKKPZKRH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL63147
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)