Ligand profile

ZINC257358648

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P00956 Formula C₁₄H₂₁N₃O₆
Tanimoto 0.56
Mol. weight 327.34 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC257358648
UniProt (similar protein)
P00956
Tanimoto
0.561
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 327.34 Da
LogP (Crippen) -0.97
H-bond donors 3
H-bond acceptors 9
TPSA 136.90 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 23
Fraction sp³ C 0.64
Formula C₁₄H₂₁N₃O₆

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 136.9
  • −1 ≤ LogP ≤ 5 -0.97
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 327.3
  • LogP ≤ 5 -0.97
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 9
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 136.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)(C)C(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)[C@H](O)[C@H]1O
InChI 
InChI=1S/C14H21N3O6/c1-14(2,3)12(20)22-6-7-9(18)10(19)11(23-7)17-5-4-8(15)16-13(17)21/h4-5,7,9-11,18-19H,6H2,1-3H3,(H2,15,16,21)/t7-,9-,10+,11-/m0/s1
InChIKey 
VQQQYYLYMQYLDL-BBHBSTQDSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3265242
Homolog
P00956

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00355.

PDB 1

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

Ligand PDB entry

ChEMBL 34

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)