Ligand profile

CHEMBL2430574

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02102 — Delta-aminolevulinic acid dehydratase

Via homolog UniProt P0ACB2 Formula C₂₃H₁₈F₃N₃O₃S
Mol. weight 473.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2430574
UniProt (similar protein)
P0ACB2
Target protein
KP13_02102

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 473.48 Da
LogP (Crippen) 4.84
H-bond donors 2
H-bond acceptors 5
TPSA 84.22 Ų
Rotatable bonds 7
Aromatic rings 4 / 4
Heavy atoms 33
Fraction sp³ C 0.17
Formula C₂₃H₁₈F₃N₃O₃S

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 84.2
  • −1 ≤ LogP ≤ 5 4.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 473.5
  • LogP ≤ 5 4.84
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 84.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)c1ccc2c(c1)nc(CCNC(=O)c1cccs1)n2Cc1cccc(C(F)(F)F)c1
InChI 
InChI=1S/C23H18F3N3O3S/c24-23(25,26)16-4-1-3-14(11-16)13-29-18-7-6-15(22(31)32)12-17(18)28-20(29)8-9-27-21(30)19-5-2-10-33-19/h1-7,10-12H,8-9,13H2,(H,27,30)(H,31,32)
InChIKey 
ZMSNARUZUICOMA-UHFFFAOYSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ sequence
Source
ChEMBL
Activity
Active
Binding sites
PF00490

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_02102.

PDB 7

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

Ligand PDB entry

ZINC 50

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

Compound Similarity (Tanimoto)