Ligand profile

CHEMBL4127804

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 7.64 ~22.9 nM
Mol. weight 490.61 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4127804
UniProt (similar protein)
P49327
pchembl
7.640 (~22.9 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) 4.80
H-bond donors 0
H-bond acceptors 4
TPSA 65.87 Ų
Rotatable bonds 6
Aromatic rings 3 / 7
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 65.9
  • −1 ≤ LogP ≤ 5 4.80
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 490.6
  • LogP ≤ 5 4.80
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 65.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(C1CC1)N1CC[C@@H](CN2C(=O)C3(CC3)N=C2c2ccc(-c3ccc(-c4ccncc4)cc3)cc2)C1
InChI 
InChI=1S/C31H30N4O2/c36-29(27-9-10-27)34-18-13-21(19-34)20-35-28(33-31(14-15-31)30(35)37)26-7-5-23(6-8-26)22-1-3-24(4-2-22)25-11-16-32-17-12-25/h1-8,11-12,16-17,21,27H,9-10,13-15,18-20H2/t21-/m1/s1
InChIKey 
LMBJYFYBQXYQJB-OAQYLSRUSA-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)