Ligand profile

ZINC4930129

Virtual-screening candidate from ZINC.

Bound to: KP13_04095 — Aldehyde dehydrogenase

Via homolog UniProt P47895 Formula C₂₃H₃₁N₅O₂
Tanimoto 1.00
Mol. weight 409.53 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC4930129
UniProt (similar protein)
P47895
Tanimoto
1.000
Target protein
KP13_04095

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 409.53 Da
LogP (Crippen) 2.55
H-bond donors 0
H-bond acceptors 7
TPSA 65.06 Ų
Rotatable bonds 5
Aromatic rings 3 / 4
Heavy atoms 30
Fraction sp³ C 0.52
Formula C₂₃H₃₁N₅O₂

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 65.1
  • −1 ≤ LogP ≤ 5 2.55
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 409.5
  • LogP ≤ 5 2.55
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 7
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 65.1
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC[C@@H]1CCCCN1Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C)c1
InChI 
InChI=1S/C23H31N5O2/c1-5-18-11-6-7-12-27(18)15-19-24-21-20(22(29)26(4)23(30)25(21)3)28(19)14-17-10-8-9-16(2)13-17/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3/t18-/m1/s1
InChIKey 
LJAWOJQDYMPWPJ-GOSISDBHSA-N

Provenance

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

Method
LigQ nearest_k
Query
CHEMBL3416558
Homolog
P47895

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_04095.

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)