Ligand profile

CHEMBL6032013

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 C₃₁H₃₁FN₄O₂
pchembl 7.28 ~52.5 nM
Mol. weight 510.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6032013
UniProt (similar protein)
P49327
pchembl
7.280 (~52.5 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.61 Da
LogP (Crippen) 5.18
H-bond donors 0
H-bond acceptors 4
TPSA 65.87 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 38
Fraction sp³ C 0.35
Formula C₃₁H₃₁FN₄O₂

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 65.9
  • −1 ≤ LogP ≤ 5 5.18
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 510.6
  • LogP ≤ 5 5.18
  • 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 
CC1(C)N=C(c2ccc(-c3ccc(-c4ccncc4)cc3)cc2F)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChI 
InChI=1S/C31H31FN4O2/c1-31(2)30(38)36(19-20-13-16-35(18-20)29(37)24-7-8-24)28(34-31)26-10-9-25(17-27(26)32)22-5-3-21(4-6-22)23-11-14-33-15-12-23/h3-6,9-12,14-15,17,20,24H,7-8,13,16,18-19H2,1-2H3/t20-/m1/s1
InChIKey 
MURXBAJARCDDNB-HXUWFJFHSA-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
510343
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)