Ligand profile

ZINC103194086

Virtual-screening candidate from ZINC.

Bound to: KP13_00081 — Acetolactate synthase isozyme 1 large subunit

Via homolog UniProt A0A1D8PJF9 Formula C₁₅H₁₄F₃N₅O₅S

Tanimoto 0.84

Mol. weight 433.37 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC103194086
UniProt (similar protein): A0A1D8PJF9
Tanimoto: 0.845
Target protein: KP13_00081

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.37 Da

LogP (Crippen) 1.97

H-bond donors 1

H-bond acceptors 9

TPSA 116.94 Å²

Rotatable bonds 6

Aromatic rings 3 / 3

Heavy atoms 29

Fraction sp³ C 0.27

Formula C₁₅H₁₄F₃N₅O₅S

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy Check

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 116.9
−1 ≤ LogP ≤ 5 1.97

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 433.4
LogP ≤ 5 1.97
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 9

Veber's rules Pass

Rotatable bonds ≤ 10 6
TPSA ≤ 140 Å² 116.9

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

COc1cccc(C(F)(F)F)c1S(=O)(=O)Nc1nc2c(OC)cnc(OC)n2n1

InChI

InChI=1S/C15H14F3N5O5S/c1-26-9-6-4-5-8(15(16,17)18)11(9)29(24,25)22-13-20-12-10(27-2)7-19-14(28-3)23(12)21-13/h4-7H,1-3H3,(H,21,22)

InChIKey

MARGDUIFHMFGFA-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: PXD
Homolog: A0A1D8PJF9

External resources

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

ZINC ZINC15 ZINC103194086 →
ZINC ZINC20 ZINC103194086 →
UniProt UniProt A0A1D8PJF9 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC103194086”) →

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00081.

PDB 22

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

Ligand PDB entry

ChEMBL 36

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

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)