Ligand profile

E9U

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

Bound to: KP13_02757 — Cystathionine beta-lyase

Via homolog PDB 6le4 UniProt F9UT53 Formula C₁₅H₂₂N₃O₉PS
Mol. weight 451.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
E9U
PDB
6le4
UniProt (similar protein)
F9UT53
Target protein
KP13_02757

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 451.39 Da
LogP (Crippen) 0.11
H-bond donors 6
H-bond acceptors 9
TPSA 212.86 Ų
Rotatable bonds 12
Aromatic rings 1 / 1
Heavy atoms 29
Fraction sp³ C 0.47
Formula C₁₅H₂₂N₃O₉PS

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 212.9
  • −1 ≤ LogP ≤ 5 0.11
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 451.4
  • LogP ≤ 5 0.11
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 212.9
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@@H](CCSC[C@@H](C(=O)O)N)C(=O)O)O
InChI 
InChI=1S/C15H22N3O9PS/c1-8-13(19)10(9(4-17-8)6-27-28(24,25)26)5-18-12(15(22)23)2-3-29-7-11(16)14(20)21/h4-5,11-12,19H,2-3,6-7,16H2,1H3,(H,20,21)(H,22,23)(H2,24,25,26)/b18-5+/t11-,12-/m0/s1
InChIKey 
BNRWEPGYMATFEB-QIDXEYLZSA-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
PF01053

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_02757.

PDB 5

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

Ligand PDB entry

ChEMBL 2

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

Compound Potency (pchembl)

ZINC 24

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

Compound Similarity (Tanimoto)