Ligand profile

CHEMBL1836371

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3718 — nitrite reductase, large subunit

Via homolog UniProt P39051 Formula C₂₄H₂₄ClN₃
pchembl 6.09 ~812.8 nM
Mol. weight 389.93 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL1836371
UniProt (similar protein)
P39051
pchembl
6.090 (~812.8 nM)
Target protein
VK055_3718

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 389.93 Da
LogP (Crippen) 6.06
H-bond donors 0
H-bond acceptors 3
TPSA 18.84 Ų
Rotatable bonds 4
Aromatic rings 3 / 4
Heavy atoms 28
Fraction sp³ C 0.21
Formula C₂₄H₂₄ClN₃

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 18.8
  • −1 ≤ LogP ≤ 5 6.06
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 389.9
  • LogP ≤ 5 6.06
  • H-bond donors ≤ 5 0
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 4
  • TPSA ≤ 140 Ų 18.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1Cc1cccc(N(C)C)c1
InChI 
InChI=1S/C24H24ClN3/c1-17-26-23-13-12-20(25)15-22(23)24(19-9-5-4-6-10-19)28(17)16-18-8-7-11-21(14-18)27(2)3/h4-15,24H,16H2,1-3H3
InChIKey 
ZMICZHITXCGEPK-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
Curation
pdb_similarity_tanimoto
Binding sites
PF07992

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to VK055_3718.

PDB 4

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

Ligand PDB entry

ChEMBL 17

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)