Ligand profile

8Q1

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

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog PDB 5usr UniProt Q9Y697 Formula C₂₃H₄₅N₂O₈PS
Mol. weight 540.66 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
8Q1
PDB
5usr
UniProt (similar protein)
Q9Y697
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 540.66 Da
LogP (Crippen) 3.29
H-bond donors 5
H-bond acceptors 7
TPSA 162.26 Ų
Rotatable bonds 21
Aromatic rings 0 / 0
Heavy atoms 35
Fraction sp³ C 0.87
Formula C₂₃H₄₅N₂O₈PS

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 162.3
  • −1 ≤ LogP ≤ 5 3.29
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 540.7
  • LogP ≤ 5 3.29
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 21
  • TPSA ≤ 140 Ų 162.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI 
InChI=1S/C23H45N2O8PS/c1-4-5-6-7-8-9-10-11-12-13-20(27)35-17-16-24-19(26)14-15-25-22(29)21(28)23(2,3)18-33-34(30,31)32/h21,28H,4-18H2,1-3H3,(H,24,26)(H,25,29)(H2,30,31,32)/t21-/m0/s1
InChIKey 
MVHUOSAYFQKAMT-NRFANRHFSA-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' 'PF00550' 'PF05347

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_00845.

PDB 10

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)