Binder profile

ZINC84585448

Virtual-screening candidate from ZINC.

Bound to: PA3700 — lysine--tRNA ligase

Via homolog UniProt Q8IDJ8 C19H23NO3
Tanimoto 1.00
Mol. weight 313.40 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC84585448
UniProt (similar protein)
Q8IDJ8
Tanimoto
1.000
Target protein
PA3700

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 313.40 Da
LogP (Crippen) 3.88
H-bond donors 1
H-bond acceptors 3
TPSA 59.31 Ų
Rotatable bonds 3
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.47
Formula C19H23NO3

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 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 313.4
  • LogP ≤ 5 3.88
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 59.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(NCC1CCCCCCC1)c1cc(=O)c2ccccc2o1
InChI 
InChI=1S/C19H23NO3/c21-16-12-18(23-17-11-7-6-10-15(16)17)19(22)20-13-14-8-4-2-1-3-5-9-14/h6-7,10-12,14H,1-5,8-9,13H2,(H,20,22)
InChIKey 
KIUADAAXKYIPBH-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
9X0
Homolog
Q8IDJ8

External resources

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

Other binders for this protein

Quick navigation to other ligands bound to PA3700.

PDB 17

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

Ligand PDB entry

ChEMBL 2

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)