Binder profile

ZINC31539924

Virtual-screening candidate from ZINC.

Bound to: PA2893 — long-chain-acyl-CoA synthetase

Via homolog UniProt Q47NR5 C19H23N6O8P
Tanimoto 0.68
Mol. weight 494.40 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC31539924
UniProt (similar protein)
Q47NR5
Tanimoto
0.685
Target protein
PA2893

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 Ų
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 Ų 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 Ų 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
J2J
Homolog
Q47NR5

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA2893.

PDB 12

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)