Ligand profile

ZINC7996740

Virtual-screening candidate from ZINC.

Bound to: KP13_00781 — Peptide deformylase

Via homolog UniProt P0A6K3 Formula C₁₉H₃₅N₃O₅
Tanimoto 1.00
Mol. weight 385.51 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC7996740
UniProt (similar protein)
P0A6K3
Tanimoto
1.000
Target protein
KP13_00781

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 385.51 Da
LogP (Crippen) 1.20
H-bond donors 4
H-bond acceptors 5
TPSA 118.97 Ų
Rotatable bonds 11
Aromatic rings 0 / 1
Heavy atoms 27
Fraction sp³ C 0.84
Formula C₁₉H₃₅N₃O₅

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 119.0
  • −1 ≤ LogP ≤ 5 1.20
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 385.5
  • LogP ≤ 5 1.20
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 5
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 119.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H]1CO)C(C)C
InChI 
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)/t14-,15+,17-/m1/s1
InChIKey 
XJLATMLVMSFZBN-HLLBOEOZSA-N

Provenance

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

Method
LigQ sequence
Query
BB2
Homolog
P0A6K3

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_00781.

PDB 12

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 49

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

Compound Similarity (Tanimoto)