Ligand profile

CHEMBL3623462

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 C₂₈H₃₀N₄O₂
pchembl 7.39 ~40.7 nM
Mol. weight 454.57 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3623462
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 454.57 Da
LogP (Crippen) 4.46
H-bond donors 1
H-bond acceptors 3
TPSA 68.77 Ų
Rotatable bonds 5
Aromatic rings 3 / 6
Heavy atoms 34
Fraction sp³ C 0.39
Formula C₂₈H₃₀N₄O₂

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 68.8
  • −1 ≤ LogP ≤ 5 4.46
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 454.6
  • LogP ≤ 5 4.46
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 68.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChI 
InChI=1S/C28H30N4O2/c1-28(2)27(34)32(17-18-13-14-31(16-18)26(33)21-11-12-21)25(30-28)20-9-7-19(8-10-20)23-15-29-24-6-4-3-5-22(23)24/h3-10,15,18,21,29H,11-14,16-17H2,1-2H3/t18-/m1/s1
InChIKey 
LRPAHVDIDTWWBL-GOSISDBHSA-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
510362
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)