Ligand profile

CHEMBL5997576

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 C₃₁H₃₁F₂N₃O₂
pchembl 7.26 ~55.0 nM
Mol. weight 515.60 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5997576
UniProt (similar protein)
P49327
pchembl
7.260 (~55.0 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 515.60 Da
LogP (Crippen) 5.80
H-bond donors 0
H-bond acceptors 3
TPSA 52.98 Ų
Rotatable bonds 5
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.39
Formula C₃₁H₃₁F₂N₃O₂

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 53.0
  • −1 ≤ LogP ≤ 5 5.80
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 515.6
  • LogP ≤ 5 5.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 53.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C(=O)N2CC[C@@H](CN3C(=O)C(C)(C)N=C3c3ccc(-c4ccc5cc(F)ccc5c4)cc3F)C2)CC1
InChI 
InChI=1S/C31H31F2N3O2/c1-30(2)28(37)36(18-19-10-13-35(17-19)29(38)31(3)11-12-31)27(34-30)25-9-7-23(16-26(25)33)20-4-5-22-15-24(32)8-6-21(22)14-20/h4-9,14-16,19H,10-13,17-18H2,1-3H3/t19-/m1/s1
InChIKey 
PSZBHCGFGKZYCP-LJQANCHMSA-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
510372
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)