Ligand profile

3GK

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03128 — Beta-lactamase CTX-M-2

Via homolog UniProt Q9L5C7 Formula C₁₆H₁₀F₃N₇O
pchembl 7.07 ~85.1 nM
Mol. weight 373.30 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
3GK
UniProt (similar protein)
Q9L5C7
pchembl
7.070 (~85.1 nM)
Target protein
KP13_03128

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 373.30 Da
LogP (Crippen) 3.01
H-bond donors 3
H-bond acceptors 5
TPSA 112.24 Ų
Rotatable bonds 3
Aromatic rings 4 / 4
Heavy atoms 27
Fraction sp³ C 0.06
Formula C₁₆H₁₀F₃N₇O

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 112.2
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 373.3
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 3
  • TPSA ≤ 140 Ų 112.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(cc(c1)NC(=O)c2cc(cc3c2nc[nH]3)C(F)(F)F)c4n[nH]nn4
InChI 
InChI=1S/C16H10F3N7O/c17-16(18,19)9-5-11(13-12(6-9)20-7-21-13)15(27)22-10-3-1-2-8(4-10)14-23-25-26-24-14/h1-7H,(H,20,21)(H,22,27)(H,23,24,25,26)
InChIKey 
MQJFWUUNKXRFOL-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
PF13354

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_03128.

PDB 52

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

Ligand PDB entry

ChEMBL 5

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)