Binder profile

ZINC403848

Virtual-screening candidate from ZINC.

Bound to: PA1330 — short-chain dehydrogenase

Via homolog UniProt P14061 C18H20O2

Tanimoto 1.00

Mol. weight 268.36 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC403848
UniProt (similar protein): P14061
Tanimoto: 1.000
Target protein: PA1330

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 268.36 Da

LogP (Crippen) 3.74

H-bond donors 1

H-bond acceptors 2

TPSA 37.30 Å²

Rotatable bonds 0

Aromatic rings 1 / 4

Heavy atoms 20

Fraction sp³ C 0.50

Formula C18H20O2

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.

Lipinski's Rule of Five Pass 0 violations

MW ≤ 500 Da 268.4
LogP ≤ 5 3.74
H-bond donors ≤ 5 1
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 37.3

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O

InChI

InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18-/m1/s1

InChIKey

WKRLQDKEXYKHJB-UWWQBHOKSA-N

Provenance

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

Method: LigQ nearest_k
Query: EQI
Homolog: P14061

External resources

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

ZINC ZINC15 ZINC403848 →
ZINC ZINC20 ZINC403848 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC403848”) →

Other binders for this protein

Quick navigation to other ligands bound to PA1330.

PDB 16

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

Ligand PDB entry

ChEMBL 100

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)