Ligand profile

KO5

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

Bound to: KP13_01264 — Soluble cytochrome b562

Via homolog PDB 6rz9 UniProt P0ABE7 Formula C₃₁H₃₃FN₂O₇
Mol. weight 564.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
KO5
PDB
6rz9
UniProt (similar protein)
P0ABE7
Target protein
KP13_01264

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 564.61 Da
LogP (Crippen) 5.30
H-bond donors 3
H-bond acceptors 6
TPSA 125.40 Ų
Rotatable bonds 13
Aromatic rings 3 / 4
Heavy atoms 41
Fraction sp³ C 0.32
Formula C₃₁H₃₃FN₂O₇

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 125.4
  • −1 ≤ LogP ≤ 5 5.30
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 564.6
  • LogP ≤ 5 5.30
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 125.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1ccc(cc1CCCCOc2ccc(cc2)C(=O)Nc3cccc4c3O[C@@H](CN4CCCC(=O)O)C(=O)O)F
InChI 
InChI=1S/C31H33FN2O7/c1-20-10-13-23(32)18-22(20)6-2-3-17-40-24-14-11-21(12-15-24)30(37)33-25-7-4-8-26-29(25)41-27(31(38)39)19-34(26)16-5-9-28(35)36/h4,7-8,10-15,18,27H,2-3,5-6,9,16-17,19H2,1H3,(H,33,37)(H,35,36)(H,38,39)/t27-/m0/s1
InChIKey 
AXUGAYNPVSAVSA-MHZLTWQESA-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
PF00001

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_01264.

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)