Ligand profile

ZAM

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

Bound to: KP13_05433 — Enoyl-[acyl-carrier-protein] reductase [NADH]

Via homolog PDB 1lx6 UniProt P0AEK4 Formula C₂₂H₂₆N₄O₂
Mol. weight 378.48 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZAM
PDB
1lx6
UniProt (similar protein)
P0AEK4
Target protein
KP13_05433

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 378.48 Da
LogP (Crippen) 3.01
H-bond donors 1
H-bond acceptors 4
TPSA 71.57 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 28
Fraction sp³ C 0.27
Formula C₂₂H₂₆N₄O₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

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 71.6
  • −1 ≤ LogP ≤ 5 3.01
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 378.5
  • LogP ≤ 5 3.01
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 71.6
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(=O)N(C)Cc1cc(ccc1N)C(=O)N(C)Cc2cc3ccccc3n2C
InChI 
InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
InChIKey 
AWTBJNJPBKTHEV-UHFFFAOYSA-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
PF13561

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_05433.

PDB 16

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

Ligand PDB entry

ChEMBL 60

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)