Ligand profile

CHEMBL5876718

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 C₃₁H₃₄FN₅O₂
pchembl 7.26 ~55.0 nM
Mol. weight 527.64 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5876718
UniProt (similar protein)
P49327
pchembl
7.260 (~55.0 nM)
Target protein
VK055_1250

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 527.64 Da
LogP (Crippen) 4.91
H-bond donors 0
H-bond acceptors 5
TPSA 70.80 Ų
Rotatable bonds 6
Aromatic rings 3 / 6
Heavy atoms 39
Fraction sp³ C 0.42
Formula C₃₁H₃₄FN₅O₂

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 4.91
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 527.6
  • LogP ≤ 5 4.91
  • 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 
Cn1cc(-c2ccc(-c3ccc(C4=NC(C)(C)C(=O)N4C[C@@H]4CCN(C(=O)C5(C)CC5)C4)c(F)c3)cc2)cn1
InChI 
InChI=1S/C31H34FN5O2/c1-30(2)28(38)37(18-20-11-14-36(17-20)29(39)31(3)12-13-31)27(34-30)25-10-9-23(15-26(25)32)21-5-7-22(8-6-21)24-16-33-35(4)19-24/h5-10,15-16,19-20H,11-14,17-18H2,1-4H3/t20-/m1/s1
InChIKey 
VATUMQCOXVLEAV-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
510371
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)