Ligand profile

CZ8

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

Bound to: KP13_32248 — Beta-lactamase SHV-12

Direct evidence PDB 3mxr UniProt P0AD64 Formula C₁₈H₂₅BN₄O₇
Mol. weight 420.23 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CZ8
PDB
3mxr
UniProt (this protein)
P0AD64
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 420.23 Da
LogP (Crippen) -1.78
H-bond donors 5
H-bond acceptors 7
TPSA 159.51 Ų
Rotatable bonds 8
Aromatic rings 1 / 2
Heavy atoms 30
Fraction sp³ C 0.44
Formula C₁₈H₂₅BN₄O₇

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 159.5
  • −1 ≤ LogP ≤ 5 -1.78
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 420.2
  • LogP ≤ 5 -1.78
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 159.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC)(O)O
InChI 
InChI=1S/C18H25BN4O7/c1-2-22-9-10-23(17(27)16(22)26)18(28)21-14(15(25)20-11-19(29)30)8-5-12-3-6-13(24)7-4-12/h3-4,6-7,14,24,29-30H,2,5,8-11H2,1H3,(H,20,25)(H,21,28)/t14-/m1/s1
InChIKey 
RSVZQUMTCHOFDU-CQSZACIVSA-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_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)