Ligand profile

CKT

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

Bound to: VK055_4350 — cysteine desulfurase, catalytic subunit CsdA

Via homolog PDB 6o13 UniProt P77444 Formula C₁₁H₁₅N₂O₇PS
Mol. weight 350.29 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CKT
PDB
6o13
UniProt (similar protein)
P77444
Target protein
VK055_4350

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 350.29 Da
LogP (Crippen) 0.66
H-bond donors 5
H-bond acceptors 7
TPSA 149.54 Ų
Rotatable bonds 7
Aromatic rings 1 / 1
Heavy atoms 22
Fraction sp³ C 0.36
Formula C₁₁H₁₅N₂O₇PS

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 149.5
  • −1 ≤ LogP ≤ 5 0.66
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 350.3
  • LogP ≤ 5 0.66
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 149.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C(\CS)/C(=O)O)O
InChI 
InChI=1S/C11H15N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/b13-9+
InChIKey 
KPYIACOPTFGBII-UKTHLTGXSA-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
PF00266

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to VK055_4350.

PDB 8

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

Ligand PDB entry

ZINC 45

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

Compound Similarity (Tanimoto)