Ligand profile

CHEMBL2396973

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_02575 — Formate hydrogenlyase subunit 4

Via homolog UniProt P03887 Formula C₁₇H₃₁N₃O
pchembl 6.08 ~831.8 nM
Mol. weight 293.46 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL2396973
UniProt (similar protein)
P03887
pchembl
6.080 (~831.8 nM)
Target protein
KP13_02575

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 293.46 Da
LogP (Crippen) 4.24
H-bond donors 1
H-bond acceptors 4
TPSA 49.25 Ų
Rotatable bonds 10
Aromatic rings 1 / 1
Heavy atoms 21
Fraction sp³ C 0.76
Formula C₁₇H₃₁N₃O

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 49.2
  • −1 ≤ LogP ≤ 5 4.24
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 293.5
  • LogP ≤ 5 4.24
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 49.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCCCCc1nc(N(C)C)nc(C)c1O
InChI 
InChI=1S/C17H31N3O/c1-5-6-7-8-9-10-11-12-13-15-16(21)14(2)18-17(19-15)20(3)4/h21H,5-13H2,1-4H3
InChIKey 
INFKXWZDJMDFAT-UHFFFAOYSA-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
281018.0
Binding sites
PF00146

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_02575.

PDB 23

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

Ligand PDB entry

ChEMBL 28

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)