Ligand profile

ZINC67872210

Virtual-screening candidate from ZINC.

Bound to: KP13_03770 — Histidine biosynthesis bifunctional protein

Via homolog UniProt P0CO23 Formula C₁₃H₁₇N₃OS
Tanimoto 0.50
Mol. weight 263.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC67872210
UniProt (similar protein)
P0CO23
Tanimoto
0.500
Target protein
KP13_03770

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 263.37 Da
LogP (Crippen) 2.08
H-bond donors 1
H-bond acceptors 4
TPSA 46.92 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 18
Fraction sp³ C 0.38
Formula C₁₃H₁₇N₃OS

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 46.9
  • −1 ≤ LogP ≤ 5 2.08
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 263.4
  • LogP ≤ 5 2.08
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 46.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@H](Cn1ccnc1)NC(=O)Cc1cccs1
InChI 
InChI=1S/C13H17N3OS/c1-2-11(9-16-6-5-14-10-16)15-13(17)8-12-4-3-7-18-12/h3-7,10-11H,2,8-9H2,1H3,(H,15,17)/t11-/m1/s1
InChIKey 
KNTJOGAEKPYMJP-LLVKDONJSA-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)