Ligand profile

D2U

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_1200 — major Facilitator Superfamily protein

Via homolog UniProt Q9NRA2 Formula C₃₆H₃₅N₃O₄
Mol. weight 573.69 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
D2U
UniProt (similar protein)
Q9NRA2
Target protein
VK055_1200

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 573.69 Da
LogP (Crippen) 5.95
H-bond donors 3
H-bond acceptors 3
TPSA 102.50 Ų
Rotatable bonds 10
Aromatic rings 5 / 5
Heavy atoms 43
Fraction sp³ C 0.19
Formula C₃₆H₃₅N₃O₄

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 102.5
  • −1 ≤ LogP ≤ 5 5.95
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 573.7
  • LogP ≤ 5 5.95
  • H-bond donors ≤ 5 3
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 10
  • TPSA ≤ 140 Ų 102.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc(cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)C
InChI 
InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
InChIKey 
UZDORQWMYRRLQV-JHOUSYSJSA-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)