Binder profile

ZINC4081985

Virtual-screening candidate from ZINC.

Bound to: PA1330 — short-chain dehydrogenase

Via homolog UniProt P14061 C19H28O2

Tanimoto 1.00

Mol. weight 288.43 Da

Permeability High

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC4081985
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 288.43 Da

LogP (Crippen) 4.17

H-bond donors 0

H-bond acceptors 2

TPSA 34.14 Å²

Rotatable bonds 0

Aromatic rings 0 / 4

Heavy atoms 21

Fraction sp³ C 0.89

Formula C19H28O2

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 288.4
LogP ≤ 5 4.17
H-bond donors ≤ 5 0
H-bond acceptors ≤ 10 2

Veber's rules Pass

Rotatable bonds ≤ 10 0
TPSA ≤ 140 Å² 34.1

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12

InChI

InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14-,15+,16-,18-,19-/m0/s1

InChIKey

RAJWOBJTTGJROA-MLXPSGHXSA-N

Provenance

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

Method: LigQ nearest_k
Query: 5SD
Homolog: P14061

External resources

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

ZINC ZINC15 ZINC4081985 →
ZINC ZINC20 ZINC4081985 →
UniProt UniProt P14061 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC4081985”) →

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)