Ligand profile

BO5

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

Bound to: KP13_32123 — chaperone protein HtpG

Via homolog PDB 4ce2 UniProt P02829 Formula C₁₉H₂₄ClNO₄
Mol. weight 365.86 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BO5
PDB
4ce2
UniProt (similar protein)
P02829
Target protein
KP13_32123

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 365.86 Da
LogP (Crippen) 3.85
H-bond donors 2
H-bond acceptors 4
TPSA 77.84 Ų
Rotatable bonds 0
Aromatic rings 1 / 2
Heavy atoms 25
Fraction sp³ C 0.47
Formula C₁₉H₂₄ClNO₄

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 77.8
  • −1 ≤ LogP ≤ 5 3.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 365.9
  • LogP ≤ 5 3.85
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 0
  • TPSA ≤ 140 Ų 77.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CN1CC/C=C/CCCCCC(=O)Cc2c(c(cc(c2Cl)O)O)C1=O
InChI 
InChI=1S/C19H24ClNO4/c1-21-10-8-6-4-2-3-5-7-9-13(22)11-14-17(19(21)25)15(23)12-16(24)18(14)20/h4,6,12,23-24H,2-3,5,7-11H2,1H3/b6-4+
InChIKey 
WWDYZJACOLMKDH-GQCTYLIASA-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)