Ligand profile

KKK

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

Bound to: KP13_00829 — Flavohemoprotein

Via homolog PDB 3ozw UniProt P39662 Formula C₂₆H₂₈Cl₂N₄O₄
Mol. weight 531.44 Da
Permeability High
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
KKK
PDB
3ozw
UniProt (similar protein)
P39662
Target protein
KP13_00829

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 531.44 Da
LogP (Crippen) 4.21
H-bond donors 0
H-bond acceptors 7
TPSA 69.06 Ų
Rotatable bonds 7
Aromatic rings 3 / 5
Heavy atoms 36
Fraction sp³ C 0.38
Formula C₂₆H₂₈Cl₂N₄O₄

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 69.1
  • −1 ≤ LogP ≤ 5 4.21
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 531.4
  • LogP ≤ 5 4.21
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 69.1
PAINS Alert

Matches PAINS filter: anil_di_alk_C(246). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N1CCN(CC1)c2ccc(cc2)OC[C@H]3CO[C@](O3)(Cn4ccnc4)c5ccc(cc5Cl)Cl
InChI 
InChI=1S/C26H28Cl2N4O4/c1-19(33)31-10-12-32(13-11-31)21-3-5-22(6-4-21)34-15-23-16-35-26(36-23,17-30-9-8-29-18-30)24-7-2-20(27)14-25(24)28/h2-9,14,18,23H,10-13,15-17H2,1H3/t23-,26-/m0/s1
InChIKey 
XMAYWYJOQHXEEK-OZXSUGGESA-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
PF00042

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_00829.

PDB 8

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)