Binder profile

ZINC31539924

Virtual-screening candidate from ZINC.

Bound to: PA3860 — acyl-CoA synthetase

Via homolog UniProt F3Y661 C19H23N6O8P

Tanimoto 0.73

Mol. weight 494.40 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC31539924
UniProt (similar protein): F3Y661
Tanimoto: 0.729
Target protein: PA3860

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 494.40 Da

LogP (Crippen) -0.74

H-bond donors 5

H-bond acceptors 13

TPSA 218.16 Å²

Rotatable bonds 8

Aromatic rings 3 / 4

Heavy atoms 34

Fraction sp³ C 0.37

Formula C19H23N6O8P

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.

Lipinski's Rule of Five Pass 1 violation

MW ≤ 500 Da 494.4
LogP ≤ 5 -0.74
H-bond donors ≤ 5 5
H-bond acceptors ≤ 10 13

Veber's rules Fail

Rotatable bonds ≤ 10 8
TPSA ≤ 140 Å² 218.2

PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES

Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OC(=O)[C@@H](N)Cc2ccccc2)[C@@H](O)[C@H]1O

InChI

InChI=1S/C19H23N6O8P/c20-11(6-10-4-2-1-3-5-10)19(28)33-34(29,30)31-7-12-14(26)15(27)18(32-12)25-9-24-13-16(21)22-8-23-17(13)25/h1-5,8-9,11-12,14-15,18,26-27H,6-7,20H2,(H,29,30)(H2,21,22,23)/t11-,12+,14+,15+,18+/m0/s1

InChIKey

ZFNOOEXYTZPIQS-URQYDQELSA-N

Provenance

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

Method: LigQ nearest_k
Query: 3UK
Homolog: F3Y661

External resources

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

ZINC ZINC15 ZINC31539924 →
ZINC ZINC20 ZINC31539924 →
UniProt UniProt F3Y661 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC31539924”) →

Other binders for this protein

Quick navigation to other ligands bound to PA3860.

PDB 8

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

Ligand PDB entry

ChEMBL 4

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)