Ligand profile

13I

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 2xx4 UniProt P02829 Formula C₂₀H₂₆ClNO₆
Mol. weight 411.88 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
13I
PDB
2xx4
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 411.88 Da
LogP (Crippen) 2.69
H-bond donors 4
H-bond acceptors 6
TPSA 116.09 Ų
Rotatable bonds 3
Aromatic rings 1 / 2
Heavy atoms 28
Fraction sp³ C 0.50
Formula C₂₀H₂₆ClNO₆

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 116.1
  • −1 ≤ LogP ≤ 5 2.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 411.9
  • LogP ≤ 5 2.69
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 116.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCO[C@H]([C@H]1CCC\C=C\CCNC(=O)c2c(cc(c(c2CC1=O)Cl)O)O)O
InChI 
InChI=1S/C20H26ClNO6/c1-2-28-20(27)12-8-6-4-3-5-7-9-22-19(26)17-13(10-14(12)23)18(21)16(25)11-15(17)24/h3,5,11-12,20,24-25,27H,2,4,6-10H2,1H3,(H,22,26)/b5-3+/t12-,20+/m0/s1
InChIKey 
YLRTXPICDJPGMD-CVRKFZKPSA-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
PF02518

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_32123.

PDB 27

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

Ligand PDB entry

ChEMBL 6

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)