Ligand profile

CHEMBL4277404

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_0072 — holliday junction DNA helicase RuvB

Via homolog UniProt P55072 Formula C₃₀H₄₀FN₅O
pchembl 7.39 ~40.7 nM
Mol. weight 505.68 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4277404
UniProt (similar protein)
P55072
pchembl
7.390 (~40.7 nM)
Target protein
VK055_0072

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 505.68 Da
LogP (Crippen) 4.33
H-bond donors 2
H-bond acceptors 5
TPSA 46.77 Ų
Rotatable bonds 7
Aromatic rings 3 / 6
Heavy atoms 37
Fraction sp³ C 0.53
Formula C₃₀H₄₀FN₅O

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 46.8
  • −1 ≤ LogP ≤ 5 4.33
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 505.7
  • LogP ≤ 5 4.33
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 46.8
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)COC2)CC1
InChI 
InChI=1S/C30H40FN5O/c1-22(2)34-12-14-36(15-13-34)30(20-37-21-30)19-32-26-8-10-35(11-9-26)27-5-3-4-23(17-27)29-18-24-16-25(31)6-7-28(24)33-29/h3-7,16-18,22,26,32-33H,8-15,19-21H2,1-2H3
InChIKey 
UTPLVVVRULZSDS-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
1138715
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)