Binder profile

ZINC31475423

Virtual-screening candidate from ZINC.

Bound to: PA3860 — acyl-CoA synthetase

Via homolog UniProt O24146 C13H19N6O9P

Tanimoto 0.65

Mol. weight 434.30 Da

Permeability Check

PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID: ZINC31475423
UniProt (similar protein): O24146
Tanimoto: 0.649
Target protein: PA3860

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 434.30 Da

LogP (Crippen) -2.99

H-bond donors 6

H-bond acceptors 14

TPSA 238.39 Å²

Rotatable bonds 7

Aromatic rings 2 / 3

Heavy atoms 29

Fraction sp³ C 0.54

Formula C13H19N6O9P

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 Fail 2 violations

MW ≤ 500 Da 434.3
LogP ≤ 5 -2.99
H-bond donors ≤ 5 6
H-bond acceptors ≤ 10 14

Veber's rules Fail

Rotatable bonds ≤ 10 7
TPSA ≤ 140 Å² 238.4

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)CO)[C@@H](O)[C@H]1O

InChI

InChI=1S/C13H19N6O9P/c14-5(1-20)13(23)28-29(24,25)26-2-6-8(21)9(22)12(27-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-22H,1-2,14H2,(H,24,25)(H2,15,16,17)/t5-,6+,8+,9+,12-/m0/s1

InChIKey

UVSYURUCZPPUQD-SOHHTZENSA-N

Provenance

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

Method: LigQ nearest_k
Query: 4UU
Homolog: O24146

External resources

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

ZINC ZINC15 ZINC31475423 →
ZINC ZINC20 ZINC31475423 →
UniProt UniProt O24146 (homolog) →
PubChem PubChem (by InChIKey) →
Cheminformatics SwissADME prediction →
Cheminformatics SwissTargetPrediction →
Web Google Scholar (search “ZINC31475423”) →

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)