Ligand profile

CHEMBL5661896

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_05210 — Putative metabolite transport protein

Via homolog UniProt P11166 Formula C₂₃H₁₆BrF₃N₆O
pchembl 8.70 ~2.0 nM
Mol. weight 529.32 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5661896
UniProt (similar protein)
P11166
pchembl
8.700 (~2.0 nM)
Target protein
KP13_05210

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 529.32 Da
LogP (Crippen) 5.40
H-bond donors 1
H-bond acceptors 6
TPSA 96.49 Ų
Rotatable bonds 4
Aromatic rings 4 / 4
Heavy atoms 34
Fraction sp³ C 0.17
Formula C₂₃H₁₆BrF₃N₆O

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 96.5
  • −1 ≤ LogP ≤ 5 5.40
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 529.3
  • LogP ≤ 5 5.40
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 96.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nn(Cc2ccc(C#N)cn2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
InChI 
InChI=1S/C23H16BrF3N6O/c1-12-21(13(2)33(32-12)11-16-5-3-14(9-28)10-29-16)31-22(34)18-8-20(23(25,26)27)30-19-6-4-15(24)7-17(18)19/h3-8,10H,11H2,1-2H3,(H,31,34)
InChIKey 
PMWDVAACSWBXOS-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
PF00083

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_05210.

PDB 4

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

Ligand PDB entry

ChEMBL 99

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)