Ligand profile

6Z6

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

Bound to: KP13_05382 — putative symporter

Via homolog PDB 5llm UniProt Q15758 Formula C₂₇H₂₂N₂O₃
Mol. weight 422.48 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
6Z6
PDB
5llm
UniProt (similar protein)
Q15758
Target protein
KP13_05382

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 422.48 Da
LogP (Crippen) 5.06
H-bond donors 1
H-bond acceptors 5
TPSA 85.34 Ų
Rotatable bonds 3
Aromatic rings 3 / 5
Heavy atoms 32
Fraction sp³ C 0.19
Formula C₂₇H₂₂N₂O₃

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 85.3
  • −1 ≤ LogP ≤ 5 5.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 422.5
  • LogP ≤ 5 5.06
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 85.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
COc1ccc(cc1)C2C(=C(OC3=C2C(=O)CC(C3)c4cccc5c4cccc5)N)C#N
InChI 
InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3
InChIKey 
YBMGNDPBARCLFT-UHFFFAOYSA-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
PF00375

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_05382.

PDB 11

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

Ligand PDB entry

ChEMBL 24

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)