Ligand profile

ZINC90669676

Virtual-screening candidate from ZINC.

Bound to: KP13_00845 — Cysteine desulfurase

Via homolog UniProt Q9Y697 Formula C₁₄H₂₃N₃O₉
Tanimoto 0.67
Mol. weight 377.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC90669676
UniProt (similar protein)
Q9Y697
Tanimoto
0.667
Target protein
KP13_00845

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 377.35 Da
LogP (Crippen) -2.57
H-bond donors 4
H-bond acceptors 8
TPSA 175.99 Ų
Rotatable bonds 16
Aromatic rings 0 / 0
Heavy atoms 26
Fraction sp³ C 0.64
Formula C₁₄H₂₃N₃O₉

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 176.0
  • −1 ≤ LogP ≤ 5 -2.57
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 377.4
  • LogP ≤ 5 -2.57
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 176.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=CCN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI 
InChI=1S/C14H23N3O9/c18-6-5-15(1-3-16(7-11(19)20)8-12(21)22)2-4-17(9-13(23)24)10-14(25)26/h6H,1-5,7-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKey 
IHPMAAAGTGKFQD-UHFFFAOYSA-N

Provenance

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

Method
LigQ nearest_k
Query
EDT
Homolog
Q9Y697

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 11

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

Ligand PDB entry

ZINC 49

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

Compound Similarity (Tanimoto)