Ligand profile

CHEMBL6035700

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_2684 — ribosyldihydronicotinamide dehydrogenase (quinone)

Via homolog UniProt P15559 Formula C₃₁H₃₄N₄O₃
pchembl 8.26 ~5.5 nM
Mol. weight 510.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL6035700
UniProt (similar protein)
P15559
pchembl
8.260 (~5.5 nM)
Target protein
VK055_2684

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 510.64 Da
LogP (Crippen) 5.54
H-bond donors 1
H-bond acceptors 6
TPSA 80.48 Ų
Rotatable bonds 5
Aromatic rings 4 / 6
Heavy atoms 38
Fraction sp³ C 0.39
Formula C₃₁H₃₄N₄O₃

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 80.5
  • −1 ≤ LogP ≤ 5 5.54
Lipinski's Rule of Five Fail 2 violations
  • MW ≤ 500 Da 510.6
  • LogP ≤ 5 5.54
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 80.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(C(CC(=O)O)c2ccc3c(c2)C(N2Cc4ccccc4OC(C)(C)C2)CC3)ccc2c1nnn2C
InChI 
InChI=1S/C31H34N4O3/c1-19-23(12-14-27-30(19)32-33-34(27)4)24(16-29(36)37)21-10-9-20-11-13-26(25(20)15-21)35-17-22-7-5-6-8-28(22)38-31(2,3)18-35/h5-10,12,14-15,24,26H,11,13,16-18H2,1-4H3,(H,36,37)
InChIKey 
HEMWCPZTQBQDGG-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
763330
Binding sites
PF02525

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_2684.

PDB 60

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

Ligand PDB entry

ChEMBL 99

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)