Ligand profile

CHEMBL1439919

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_4127 — phosphoglycerate kinase family protein

Via homolog UniProt P07378 Formula C₂₈H₃₂F₆N₆O₅
Mol. weight 646.59 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1439919
UniProt (similar protein)
P07378
Target protein
VK055_4127

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 646.59 Da
LogP (Crippen) 4.59
H-bond donors 4
H-bond acceptors 6
TPSA 134.32 Ų
Rotatable bonds 6
Aromatic rings 2 / 4
Heavy atoms 45
Fraction sp³ C 0.43
Formula C₂₈H₃₂F₆N₆O₅

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 134.3
  • −1 ≤ LogP ≤ 5 4.59
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 646.6
  • LogP ≤ 5 4.59
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 134.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)N4CCNC4=O)c3)cc2C(F)(F)F)CC1.O=C(O)C(F)(F)F
InChI 
InChI=1S/C26H31F3N6O3.C2HF3O2/c1-3-33-10-12-34(13-11-33)16-19-6-7-20(15-21(19)26(27,28)29)31-23(36)18-5-4-17(2)22(14-18)32-25(38)35-9-8-30-24(35)37;3-2(4,5)1(6)7/h4-7,14-15H,3,8-13,16H2,1-2H3,(H,30,37)(H,31,36)(H,32,38);(H,6,7)
InChIKey 
RCIALPNPZQKOTD-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
ChEMBL
Activity
active
Binding sites
PF00162

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_4127.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)