Ligand profile

CHEMBL3145279

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03754 — putative manganese transport protein mntH

Via homolog UniProt P49281 Formula C₁₇H₁₃F₃N₄O₂
pchembl 6.54 ~288.4 nM
Mol. weight 362.31 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3145279
UniProt (similar protein)
P49281
pchembl
6.540 (~288.4 nM)
Target protein
KP13_03754

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 362.31 Da
LogP (Crippen) 3.14
H-bond donors 2
H-bond acceptors 4
TPSA 79.78 Ų
Rotatable bonds 3
Aromatic rings 3 / 3
Heavy atoms 26
Fraction sp³ C 0.12
Formula C₁₇H₁₃F₃N₄O₂

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 79.8
  • −1 ≤ LogP ≤ 5 3.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 362.3
  • LogP ≤ 5 3.14
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 79.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccc(C(F)(F)F)cc1
InChI 
InChI=1S/C17H13F3N4O2/c1-10-14(16(26)24(23-10)13-4-2-3-9-21-13)15(25)22-12-7-5-11(6-8-12)17(18,19)20/h2-9,23H,1H3,(H,22,25)
InChIKey 
KZLLIWPFOFZCCV-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
PF01566

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_03754.

PDB 3

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

Ligand PDB entry

ChEMBL 31

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)