Ligand profile

ZINC38803309

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P41972 Formula C₂₆H₄₄O₈
Tanimoto 0.57
Mol. weight 484.63 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC38803309
UniProt (similar protein)
P41972
Tanimoto
0.573
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 484.63 Da
LogP (Crippen) 3.38
H-bond donors 4
H-bond acceptors 7
TPSA 133.52 Ų
Rotatable bonds 16
Aromatic rings 0 / 1
Heavy atoms 34
Fraction sp³ C 0.77
Formula C₂₆H₄₄O₈

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 133.5
  • −1 ≤ LogP ≤ 5 3.38
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 484.6
  • LogP ≤ 5 3.38
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 133.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C/C=C/[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C26H44O8/c1-18(16-24(30)33-14-9-7-5-4-6-8-13-23(28)29)15-22-26(32)25(31)21(17-34-22)12-10-11-19(2)20(3)27/h10-11,16,19-22,25-27,31-32H,4-9,12-15,17H2,1-3H3,(H,28,29)/b11-10+,18-16+/t19-,20+,21+,22+,25-,26+/m1/s1
InChIKey 
KKMHFUKZHJOMJL-WZLBZGCNSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3989715
Homolog
P41972

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)