Ligand profile

CHEMBL562080

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2338 — ribonuclease HI

Via homolog UniProt O60930 Formula C₁₄H₈BrClN₂O₄S
pchembl 6.77 ~169.8 nM
Mol. weight 415.65 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL562080
UniProt (similar protein)
O60930
pchembl
6.770 (~169.8 nM)
Target protein
VK055_2338

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 415.65 Da
LogP (Crippen) 3.81
H-bond donors 3
H-bond acceptors 6
TPSA 103.54 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 23
Fraction sp³ C 0.07
Formula C₁₄H₈BrClN₂O₄S

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 103.5
  • −1 ≤ LogP ≤ 5 3.81
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 415.7
  • LogP ≤ 5 3.81
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 103.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1nc(Cc2c(Br)sc3ccc(Cl)cc23)nc(O)c1O
InChI 
InChI=1S/C14H8BrClN2O4S/c15-12-7(6-3-5(16)1-2-8(6)23-12)4-9-17-10(14(21)22)11(19)13(20)18-9/h1-3,19H,4H2,(H,21,22)(H,17,18,20)
InChIKey 
DHGDHAVRGLBZQJ-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
Curation
pdb_similarity_tanimoto
Binding sites
PF00075

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_2338.

PDB 1

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 9

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)