Ligand profile

BJH

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_32248 — Beta-lactamase SHV-12

Via homolog PDB 1erq UniProt P62593 Formula C₁₁H₁₄BNO₆
Mol. weight 267.05 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BJH
PDB
1erq
UniProt (similar protein)
P62593
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 267.05 Da
LogP (Crippen) -0.85
H-bond donors 5
H-bond acceptors 5
TPSA 127.09 Ų
Rotatable bonds 5
Aromatic rings 1 / 1
Heavy atoms 19
Fraction sp³ C 0.27
Formula C₁₁H₁₄BNO₆

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 127.1
  • −1 ≤ LogP ≤ 5 -0.85
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 267.0
  • LogP ≤ 5 -0.85
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 5
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 127.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B([C@H](Cc1cccc(c1O)C(=O)O)NC(=O)C)(O)O
InChI 
InChI=1S/C11H14BNO6/c1-6(14)13-9(12(18)19)5-7-3-2-4-8(10(7)15)11(16)17/h2-4,9,15,18-19H,5H2,1H3,(H,13,14)(H,16,17)/t9-/m0/s1
InChIKey 
MSRKDROGGGBNIX-VIFPVBQESA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00144' '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_32248.

PDB 43

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

Ligand PDB entry

ChEMBL 100

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)