Ligand profile

ZINC221530727

Virtual-screening candidate from ZINC.

Bound to: KP13_04672 — Phenylalanyl-tRNA synthetase beta chain

Via homolog UniProt Q5SGX1 Formula C₂₄H₂₉N₇O₅
Tanimoto 0.82
Mol. weight 495.54 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC221530727
UniProt (similar protein)
Q5SGX1
Tanimoto
0.824
Target protein
KP13_04672

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 495.54 Da
LogP (Crippen) -0.79
H-bond donors 4
H-bond acceptors 11
TPSA 160.88 Ų
Rotatable bonds 9
Aromatic rings 3 / 4
Heavy atoms 36
Fraction sp³ C 0.42
Formula C₂₄H₂₉N₇O₅

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.

  • TPSA ≤ 90 Ų 160.9
  • −1 ≤ LogP ≤ 5 -0.79
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 495.5
  • LogP ≤ 5 -0.79
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 11
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 160.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CCOc1ccc(C[C@@H](N)C(=O)N[C@@H]2[C@H](CO)O[C@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1
InChI 
InChI=1S/C24H29N7O5/c1-4-9-35-15-7-5-14(6-8-15)10-16(25)23(34)29-18-17(11-32)36-24(20(18)33)31-13-28-19-21(30(2)3)26-12-27-22(19)31/h1,5-8,12-13,16-18,20,24,32-33H,9-11,25H2,2-3H3,(H,29,34)/t16-,17+,18-,20-,24+/m1/s1
InChIKey 
JXBIGWQNNSJLQK-KOXJRLGISA-N

Provenance

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

Method
LigQ nearest_k
Query
PUY
Homolog
Q5SGX1

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_04672.

PDB 4

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)