Ligand profile

CHEMBL244962

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05517 — Nitronate monooxygenase

Via homolog UniProt Q9FBC5 Formula C₃₄H₂₉Cl₂N₇O₂S₂
pchembl 7.80 ~15.8 nM
Mol. weight 702.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL244962
UniProt (similar protein)
Q9FBC5
pchembl
7.800 (~15.8 nM)
Target protein
KP13_05517

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 702.69 Da
LogP (Crippen) 8.01
H-bond donors 3
H-bond acceptors 8
TPSA 117.59 Ų
Rotatable bonds 11
Aromatic rings 6 / 6
Heavy atoms 47
Fraction sp³ C 0.15
Formula C₃₄H₂₉Cl₂N₇O₂S₂

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 117.6
  • −1 ≤ LogP ≤ 5 8.01
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 702.7
  • LogP ≤ 5 8.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 8
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 117.6
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(Sc4ccccn4)s3)n2)cc1
InChI 
InChI=1S/C34H29Cl2N7O2S2/c1-21-24(17-25-26(35)5-4-6-27(25)36)29(44)13-16-43(21)15-12-22-8-10-23(11-9-22)28-18-38-30(41-28)19-39-33(45)42-34-40-20-32(47-34)46-31-7-2-3-14-37-31/h2-11,13-14,16,18,20H,12,15,17,19H2,1H3,(H,38,41)(H2,39,40,42,45)
InChIKey 
ISPFMQSLEBIAIZ-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)