Ligand profile

CHEMBL5750822

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 C₃₁H₃₅N₅O₂
pchembl 7.12 ~75.9 nM
Mol. weight 509.65 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5750822
UniProt (similar protein)
P49327
pchembl
7.120 (~75.9 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 509.65 Da
LogP (Crippen) 4.69
H-bond donors 0
H-bond acceptors 5
TPSA 70.80 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.42
Formula C₃₁H₃₅N₅O₂

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 70.8
  • −1 ≤ LogP ≤ 5 4.69
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 509.7
  • LogP ≤ 5 4.69
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 70.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(-c2ccc(-c3cnn(C)c3)cc2)ccc1C1=NC(C)(C)C(=O)N1CC1CN(C(=O)C2(C)CC2)C1
InChI 
InChI=1S/C31H35N5O2/c1-20-14-24(22-6-8-23(9-7-22)25-15-32-34(5)19-25)10-11-26(20)27-33-30(2,3)28(37)36(27)18-21-16-35(17-21)29(38)31(4)12-13-31/h6-11,14-15,19,21H,12-13,16-18H2,1-5H3
InChIKey 
LMNYQWFQBUBMCZ-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
510384
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)