Ligand profile

8EA

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_31805 — Sulfur carrier protein ThiS adenylyltransferase

Via homolog PDB 5um6 UniProt O94609 Formula C₁₉H₃₂ClNS₂
Mol. weight 374.06 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8EA
PDB
5um6
UniProt (similar protein)
O94609
Target protein
KP13_31805

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 374.06 Da
LogP (Crippen) 6.95
H-bond donors 1
H-bond acceptors 3
TPSA 12.03 Ų
Rotatable bonds 15
Aromatic rings 1 / 1
Heavy atoms 23
Fraction sp³ C 0.68
Formula C₁₉H₃₂ClNS₂

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 12.0
  • −1 ≤ LogP ≤ 5 6.95
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 374.1
  • LogP ≤ 5 6.95
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 12.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCNCCSSCc1ccc(cc1)Cl
InChI 
InChI=1S/C19H32ClNS2/c1-2-3-4-5-6-7-8-9-14-21-15-16-22-23-17-18-10-12-19(20)13-11-18/h10-13,21H,2-9,14-17H2,1H3
InChIKey 
MTCITSZEZJBERN-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF16191

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_31805.

PDB 8

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

Ligand PDB entry

ChEMBL 30

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)