Ligand profile

CHEMBL5284556

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_01146 — Peptidyl-dipeptidase dcp

Via homolog UniProt P42676 Formula C₁₆H₁₇N₅O
Mol. weight 295.35 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL5284556
UniProt (similar protein)
P42676
Target protein
KP13_01146

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 295.35 Da
LogP (Crippen) 1.14
H-bond donors 3
H-bond acceptors 4
TPSA 96.69 Ų
Rotatable bonds 5
Aromatic rings 3 / 3
Heavy atoms 22
Fraction sp³ C 0.19
Formula C₁₆H₁₇N₅O

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 96.7
  • −1 ≤ LogP ≤ 5 1.14
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 295.3
  • LogP ≤ 5 1.14
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 96.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
N[C@@H](Cc1c[nH]cn1)C(=O)NCc1cccc2cccnc12
InChI 
InChI=1S/C16H17N5O/c17-14(7-13-9-18-10-21-13)16(22)20-8-12-4-1-3-11-5-2-6-19-15(11)12/h1-6,9-10,14H,7-8,17H2,(H,18,21)(H,20,22)/t14-/m0/s1
InChIKey 
MYVWBLZGPYUKOX-AWEZNQCLSA-N

Provenance

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

Method
LigQ nearest_k
Source
ChEMBL
Activity
Active
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 2

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

Ligand PDB entry

ChEMBL 4

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)