Ligand profile

CHEMBL390895

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₂₉H₂₅BrCl₂N₆O₂S
pchembl 7.54 ~28.8 nM
Mol. weight 672.44 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL390895
UniProt (similar protein)
Q9FBC5
pchembl
7.540 (~28.8 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 672.44 Da
LogP (Crippen) 7.23
H-bond donors 3
H-bond acceptors 6
TPSA 104.70 Ų
Rotatable bonds 9
Aromatic rings 5 / 5
Heavy atoms 41
Fraction sp³ C 0.17
Formula C₂₉H₂₅BrCl₂N₆O₂S

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 104.7
  • −1 ≤ LogP ≤ 5 7.23
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 672.4
  • LogP ≤ 5 7.23
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 104.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(Cc2c(Cl)cccc2Cl)c(=O)ccn1CCc1ccc(-c2c[nH]c(CNC(=O)Nc3ncc(Br)s3)n2)cc1
InChI 
InChI=1S/C29H25BrCl2N6O2S/c1-17-20(13-21-22(31)3-2-4-23(21)32)25(39)10-12-38(17)11-9-18-5-7-19(8-6-18)24-14-33-27(36-24)16-34-28(40)37-29-35-15-26(30)41-29/h2-8,10,12,14-15H,9,11,13,16H2,1H3,(H,33,36)(H2,34,35,37,40)
InChIKey 
OLVSQSVJUWQUDD-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
Binding sites
PF03060

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_05517.

PDB 4

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

Ligand PDB entry

ChEMBL 14

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)