Ligand profile

ZINC4824161

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00355 — isoleucine--tRNA ligase

Via homolog UniProt P56690 Formula C₁₁H₁₆N₆O₅S
Tanimoto 0.68
Mol. weight 344.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4824161
UniProt (similar protein)
P56690
Tanimoto
0.683
Target protein
HT085_RS00355

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 344.35 Da
LogP (Crippen) -2.42
H-bond donors 4
H-bond acceptors 10
TPSA 165.48 Ų
Rotatable bonds 4
Aromatic rings 2 / 3
Heavy atoms 23
Fraction sp³ C 0.55
Formula C₁₁H₁₆N₆O₅S

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 165.5
  • −1 ≤ LogP ≤ 5 -2.42
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 344.4
  • LogP ≤ 5 -2.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 165.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CS(=O)(=O)NC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O
InChI 
InChI=1S/C11H16N6O5S/c1-23(20,21)16-2-5-7(18)8(19)11(22-5)17-4-15-6-9(12)13-3-14-10(6)17/h3-5,7-8,11,16,18-19H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11+/m0/s1
InChIKey 
VVVQNXIPTOHGCZ-SYKDKJQZSA-N

Provenance

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

Method
LigQ nearest_k
Query
ILA
Homolog
P56690

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)