Ligand profile

0W2

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

Bound to: KP13_01146 — Peptidyl-dipeptidase dcp

Via homolog PDB 4fxy UniProt P42676 Formula C₂₉H₃₄ClFN₄O₂
Mol. weight 525.07 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
0W2
PDB
4fxy
UniProt (similar protein)
P42676
Target protein
KP13_01146

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 525.07 Da
LogP (Crippen) 5.69
H-bond donors 2
H-bond acceptors 3
TPSA 64.68 Ų
Rotatable bonds 5
Aromatic rings 2 / 7
Heavy atoms 37
Fraction sp³ C 0.52
Formula C₂₉H₃₄ClFN₄O₂

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 64.7
  • −1 ≤ LogP ≤ 5 5.69
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 525.1
  • LogP ≤ 5 5.69
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 64.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C[C@@H](C(=O)N1CC[C@@H](N1c2ccccc2F)c3ccccc3Cl)NC(=O)NC4C5CC6CC(C5)CC4C6
InChI 
InChI=1S/C29H34ClFN4O2/c1-17(32-29(37)33-27-20-13-18-12-19(15-20)16-21(27)14-18)28(36)34-11-10-25(22-6-2-3-7-23(22)30)35(34)26-9-5-4-8-24(26)31/h2-9,17-21,25,27H,10-16H2,1H3,(H2,32,33,37)/t17-,18?,19?,20?,21?,25+,27?/m0/s1
InChIKey 
LXBLKHIMAYSNHU-KJOSEDFUSA-N

Provenance

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

Method
LigQ nearest_k
Source
PDB
Binding sites
PF01432

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_01146.

PDB 1

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

Ligand PDB entry

ChEMBL 5

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)