Ligand profile

ZINC40162867

Virtual-screening candidate from ZINC.

Bound to: VK055_2800 — ornithine carbamoyltransferase

Via homolog UniProt P9WIT9 Formula C₁₀H₈BrNS

Tanimoto 0.66

Mol. weight 254.15 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC40162867
UniProt (similar protein): P9WIT9
Tanimoto: 0.655
Target protein: VK055_2800

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 254.15 Da

LogP (Crippen) 3.88

H-bond donors 0

H-bond acceptors 2

TPSA 12.89 Å²

Rotatable bonds 1

Aromatic rings 2 / 2

Heavy atoms 13

Fraction sp³ C 0.10

Formula C₁₀H₈BrNS

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 Å² and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

TPSA ≤ 90 Å² 12.9
−1 ≤ LogP ≤ 5 3.88

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 254.2
LogP ≤ 5 3.88
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 1
TPSA ≤ 140 Å² 12.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Cc1sc(Br)nc1-c1ccccc1

InChI

InChI=1S/C10H8BrNS/c1-7-9(12-10(11)13-7)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

RNOQQISGUQUJMQ-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: PTZ
Homolog: P9WIT9

External resources

Open this ligand in third-party databases and cheminformatics tools.

ZINC ZINC15 ZINC40162867 →
ZINC ZINC20 ZINC40162867 →
UniProt UniProt P9WIT9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC40162867”) →

Other ligands for this protein

Quick navigation to other ligands bound to VK055_2800.

PDB 15

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)