Ligand profile

CHEMBL4637734

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1200 — major Facilitator Superfamily protein

Via homolog UniProt Q9NRA2 Formula C₃₁H₃₅N₃O₇
Mol. weight 561.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4637734
UniProt (similar protein)
Q9NRA2
Target protein
VK055_1200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 561.64 Da
LogP (Crippen) 3.70
H-bond donors 3
H-bond acceptors 7
TPSA 138.18 Ų
Rotatable bonds 11
Aromatic rings 3 / 5
Heavy atoms 41
Fraction sp³ C 0.42
Formula C₃₁H₃₅N₃O₇

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 138.2
  • −1 ≤ LogP ≤ 5 3.70
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 561.6
  • LogP ≤ 5 3.70
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 7
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 138.2
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(Cc1cc(=O)oc2c3c4c(cc12)CCCN4CCC3)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O
InChI 
InChI=1S/C31H35N3O7/c35-26(33-25(30(37)38)12-4-5-13-32-31(39)40-19-20-8-2-1-3-9-20)17-22-18-27(36)41-29-23-11-7-15-34-14-6-10-21(28(23)34)16-24(22)29/h1-3,8-9,16,18,25H,4-7,10-15,17,19H2,(H,32,39)(H,33,35)(H,37,38)/t25-/m0/s1
InChIKey 
JEURPPAVSGNZDY-VWLOTQADSA-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
PF07690

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_1200.

PDB 1

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

Ligand PDB entry

ChEMBL 29

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)