Ligand profile

KX2

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

Bound to: VK055_2094 — htpG

Via homolog PDB 3q5l UniProt Q4Q4I6 Formula C₃₄H₅₀N₄O₈
Mol. weight 642.79 Da
Permeability Check
PAINS Alert

Identifiers

Database identifiers and provenance.

Ligand ID
KX2
PDB
3q5l
UniProt (similar protein)
Q4Q4I6
Target protein
VK055_2094

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 642.79 Da
LogP (Crippen) 2.45
H-bond donors 4
H-bond acceptors 10
TPSA 169.52 Ų
Rotatable bonds 7
Aromatic rings 0 / 3
Heavy atoms 46
Fraction sp³ C 0.59
Formula C₃₄H₅₀N₄O₈

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 169.5
  • −1 ≤ LogP ≤ 5 2.45
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 642.8
  • LogP ≤ 5 2.45
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 169.5
PAINS Alert

Matches PAINS filter: quinone_A(370). May be a frequent false positive in HTS — review carefully.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN3CCCC3)/C)OC)OC(=O)N)\C)C)O)OC
InChI 
InChI=1S/C34H50N4O8/c1-20-16-24-29(36-12-15-38-13-7-8-14-38)26(39)19-25(31(24)41)37-33(42)21(2)10-9-11-27(44-5)32(46-34(35)43)23(4)18-22(3)30(40)28(17-20)45-6/h9-11,18-20,22,27-28,30,32,36,40H,7-8,12-17H2,1-6H3,(H2,35,43)(H,37,42)/b11-9-,21-10+,23-18+/t20-,22+,27+,28+,30-,32+/m1/s1
InChIKey 
MNMYYWFEPBLDKF-JEVRCCDFSA-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 VK055_2094.

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)