Ligand profile

2F0

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2464 — guanosine monophosphate reductase

Via homolog UniProt A0A6L8P2U9 Formula C₁₉H₂₁ClN₄O₃
pchembl 8.82 ~1.5 nM
Mol. weight 388.86 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
2F0
UniProt (similar protein)
A0A6L8P2U9
pchembl
8.820 (~1.5 nM)
Target protein
VK055_2464

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 388.86 Da
LogP (Crippen) 3.69
H-bond donors 4
H-bond acceptors 4
TPSA 116.81 Ų
Rotatable bonds 5
Aromatic rings 2 / 2
Heavy atoms 27
Fraction sp³ C 0.21
Formula C₁₉H₂₁ClN₄O₃

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 116.8
  • −1 ≤ LogP ≤ 5 3.69
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 388.9
  • LogP ≤ 5 3.69
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 4
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 116.8
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C/C(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(c(c2)C(=O)N)Cl
InChI 
InChI=1S/C19H21ClN4O3/c1-11(24-27)12-5-4-6-13(9-12)19(2,3)23-18(26)22-14-7-8-16(20)15(10-14)17(21)25/h4-10,27H,1-3H3,(H2,21,25)(H2,22,23,26)/b24-11+
InChIKey 
NRJRCKIOCQMNMC-BHGWPJFGSA-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
PF00478

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_2464.

PDB 13

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

Ligand PDB entry

ChEMBL 15

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)