Ligand profile

CHEMBL1571603

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_00118 — Drug resistance transporter, Bcr/CflA subfamily protein

Via homolog UniProt P28873 Formula C₁₇H₃₄BrN
Mol. weight 332.37 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1571603
UniProt (similar protein)
P28873
Target protein
KP13_00118

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 332.37 Da
LogP (Crippen) 1.62
H-bond donors 0
H-bond acceptors 0
TPSA 0.00 Ų
Rotatable bonds 12
Aromatic rings 0 / 0
Heavy atoms 19
Fraction sp³ C 0.88
Formula C₁₇H₃₄BrN

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 0.0
  • −1 ≤ LogP ≤ 5 1.62
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 332.4
  • LogP ≤ 5 1.62
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 0
Veber's rules Fail
  • Rotatable bonds ≤ 10 12
  • TPSA ≤ 140 Ų 0.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C#CC[N+](C)(C)CCCCCCCCCCCC.[Br-]
InChI 
InChI=1S/C17H34N.BrH/c1-5-7-8-9-10-11-12-13-14-15-17-18(3,4)16-6-2;/h2H,5,7-17H2,1,3-4H3;1H/q+1;/p-1
InChIKey 
GNTUSPJOWIULPK-UHFFFAOYSA-M

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
active
Binding sites
PF07690

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_00118.

PDB 4

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

Ligand PDB entry

ChEMBL 48

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)