Ligand profile

CHEMBL5827707

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 C₃₁H₃₀N₄O₂
pchembl 7.39 ~40.7 nM
Mol. weight 490.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5827707
UniProt (similar protein)
P49327
pchembl
7.390 (~40.7 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 490.61 Da
LogP (Crippen) 4.92
H-bond donors 0
H-bond acceptors 4
TPSA 76.77 Ų
Rotatable bonds 5
Aromatic rings 3 / 6
Heavy atoms 37
Fraction sp³ C 0.35
Formula C₃₁H₃₀N₄O₂

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 76.8
  • −1 ≤ LogP ≤ 5 4.92
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 490.6
  • LogP ≤ 5 4.92
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 76.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(-c2ccc3cc(C#N)ccc3c2)ccc1C1=NC(C)(C)C(=O)N1CC1CN(C(=O)C2CC2)C1
InChI 
InChI=1S/C31H30N4O2/c1-19-12-23(26-9-8-24-13-20(15-32)4-5-25(24)14-26)10-11-27(19)28-33-31(2,3)30(37)35(28)18-21-16-34(17-21)29(36)22-6-7-22/h4-5,8-14,21-22H,6-7,16-18H2,1-3H3
InChIKey 
QADDMTLRTHTBHI-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
510393
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)