Ligand profile

CZ7

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

Bound to: KP13_32248 — Beta-lactamase SHV-12

Direct evidence PDB 3mkf UniProt P0AD64 Formula C₁₆H₁₉BN₄O₇
Mol. weight 390.16 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CZ7
PDB
3mkf
UniProt (this protein)
P0AD64
Target protein
KP13_32248

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 390.16 Da
LogP (Crippen) -1.84
H-bond donors 5
H-bond acceptors 9
TPSA 162.89 Ų
Rotatable bonds 6
Aromatic rings 2 / 2
Heavy atoms 28
Fraction sp³ C 0.25
Formula C₁₆H₁₉BN₄O₇

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 162.9
  • −1 ≤ LogP ≤ 5 -1.84
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 390.2
  • LogP ≤ 5 -1.84
  • H-bond donors ≤ 5 5
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 6
  • TPSA ≤ 140 Ų 162.9
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
B(CNC(=O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)C2=O)CC)(O)O
InChI 
InChI=1S/C16H19BN4O7/c1-2-20-7-8-21(15(25)14(20)24)16(26)19-12(13(23)18-9-17(27)28)10-3-5-11(22)6-4-10/h3-8,12,22,27-28H,2,9H2,1H3,(H,18,23)(H,19,26)/t12-/m1/s1
InChIKey 
VFZCHJQIIUDDPB-GFCCVEGCSA-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)