Ligand profile

BHU

Ligand co-crystallized with this exact protein (Protein Data Bank).

Bound to: KP13_06703 — Carbepenem-hydrolyzing beta-lactamase KPC2

Direct evidence PDB 6j8q UniProt Q9F663 Formula C₅H₁₂BNO₃S
Mol. weight 177.03 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
BHU
PDB
6j8q
UniProt (this protein)
Q9F663
Target protein
KP13_06703

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 177.03 Da
LogP (Crippen) -1.32
H-bond donors 4
H-bond acceptors 4
TPSA 69.56 Ų
Rotatable bonds 4
Aromatic rings 0 / 0
Heavy atoms 11
Fraction sp³ C 0.80
Formula C₅H₁₂BNO₃S

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 69.6
  • −1 ≤ LogP ≤ 5 -1.32
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 177.0
  • LogP ≤ 5 -1.32
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 69.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B(CNC(=O)[C@H](C)CS)(O)O
InChI 
InChI=1S/C5H12BNO3S/c1-4(2-11)5(8)7-3-6(9)10/h4,9-11H,2-3H2,1H3,(H,7,8)/t4-/m1/s1
InChIKey 
HXSZVYICUWXMQS-SCSAIBSYSA-N

Provenance

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

Method
LigQ sequence
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_06703.

PDB 35

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)