Ligand profile

CHEMBL4291440

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₁H₄₂FN₅
pchembl 7.00 ~100.0 nM
Mol. weight 503.71 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4291440
UniProt (similar protein)
P55072
pchembl
7.000 (~100.0 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 503.71 Da
LogP (Crippen) 5.48
H-bond donors 2
H-bond acceptors 4
TPSA 37.54 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 37
Fraction sp³ C 0.55
Formula C₃₁H₄₂FN₅

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 37.5
  • −1 ≤ LogP ≤ 5 5.48
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 503.7
  • LogP ≤ 5 5.48
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 37.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)N1CCN(C2(CNC3CCN(c4cccc(-c5cc6cc(F)ccc6[nH]5)c4)CC3)CCC2)CC1
InChI 
InChI=1S/C31H42FN5/c1-23(2)35-15-17-37(18-16-35)31(11-4-12-31)22-33-27-9-13-36(14-10-27)28-6-3-5-24(20-28)30-21-25-19-26(32)7-8-29(25)34-30/h3,5-8,19-21,23,27,33-34H,4,9-18,22H2,1-2H3
InChIKey 
XZUFBRDDLFMSRV-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
1138749
Curation
pdb_similarity_tanimoto
Binding sites
PF00004

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_0072.

PDB 9

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)