Ligand profile

ZINC44681843

Virtual-screening candidate from ZINC.

Bound to: KP13_01110 — Cell division protease ftsH

Via homolog UniProt Q9WZ49 Formula C₂₆H₃₇N₅O₅
Tanimoto 0.83
Mol. weight 499.61 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC44681843
UniProt (similar protein)
Q9WZ49
Tanimoto
0.828
Target protein
KP13_01110

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 499.61 Da
LogP (Crippen) 1.00
H-bond donors 6
H-bond acceptors 6
TPSA 162.65 Ų
Rotatable bonds 13
Aromatic rings 2 / 2
Heavy atoms 36
Fraction sp³ C 0.46
Formula C₂₆H₃₇N₅O₅

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 162.7
  • −1 ≤ LogP ≤ 5 1.00
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 499.6
  • LogP ≤ 5 1.00
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 6
Veber's rules Fail
  • Rotatable bonds ≤ 10 13
  • TPSA ≤ 140 Ų 162.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](C)C(=O)NCCN
InChI 
InChI=1S/C26H37N5O5/c1-16(2)12-21(15-23(32)31-36)25(34)30-22(26(35)29-17(3)24(33)28-11-10-27)14-18-8-9-19-6-4-5-7-20(19)13-18/h4-9,13,16-17,21-22,36H,10-12,14-15,27H2,1-3H3,(H,28,33)(H,29,35)(H,30,34)(H,31,32)/t17-,21-,22-/m1/s1
InChIKey 
AWNBSWDIOCXWJW-ZPMCFJSWSA-N

Provenance

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

Method
LigQ nearest_k
Query
NHX
Homolog
Q9WZ49

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_01110.

PDB 2

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

Ligand PDB entry

ZINC 49

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)