Ligand profile

CHEMBL3623457

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1250 — NAD(P)H quinone oxidoreductase, PIG3 family protein

Via homolog UniProt P49327 Formula C₂₆H₂₄FN₅O₂
pchembl 8.52 ~3.0 nM
Mol. weight 457.51 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3623457
UniProt (similar protein)
P49327
pchembl
8.520 (~3.0 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 457.51 Da
LogP (Crippen) 3.72
H-bond donors 1
H-bond acceptors 5
TPSA 83.88 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 34
Fraction sp³ C 0.31
Formula C₂₆H₂₄FN₅O₂

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 83.9
  • −1 ≤ LogP ≤ 5 3.72
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 457.5
  • LogP ≤ 5 3.72
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 83.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4ccncc4c3)cc2F)C1
InChI 
InChI=1S/C26H24FN5O2/c27-22-13-20(19-4-1-17-7-9-28-14-21(17)12-19)5-6-23(22)32-24(29-30-26(32)34)11-16-8-10-31(15-16)25(33)18-2-3-18/h1,4-7,9,12-14,16,18H,2-3,8,10-11,15H2,(H,30,34)/t16-/m0/s1
InChIKey 
LBMQPVHFTNDFBZ-INIZCTEOSA-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
Curation
pdb_similarity_tanimoto
Binding sites
PF08242' 'PF08659

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_1250.

PDB 15

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)