Ligand profile

CHEMBL220764

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02775 — Cystathionine beta-lyase metC

Via homolog UniProt P06721 Formula C₂₁H₁₂BrN₃O₇
pchembl 6.28 ~524.8 nM
Mol. weight 498.25 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL220764
UniProt (similar protein)
P06721
pchembl
6.280 (~524.8 nM)
Target protein
KP13_02775

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 498.25 Da
LogP (Crippen) 4.83
H-bond donors 1
H-bond acceptors 8
TPSA 145.17 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 32
Fraction sp³ C 0.05
Formula C₂₁H₁₂BrN₃O₇

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 145.2
  • −1 ≤ LogP ≤ 5 4.83
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 498.2
  • LogP ≤ 5 4.83
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 145.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/O
InChI 
InChI=1S/C21H12BrN3O7/c22-18-4-2-1-3-11(18)10-32-21(26)17-9-13(25(30)31)8-16-19(17)14-6-5-12(24(28)29)7-15(14)20(16)23-27/h1-9,27H,10H2/b23-20-
InChIKey 
LZFZOFYWPHTAPN-ATJXCDBQSA-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
Binding sites
PF01053

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_02775.

PDB 17

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

Ligand PDB entry

ChEMBL 3

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)