Ligand profile

CHEMBL402676

Bioactivity hit from ChEMBL on a similar protein.

Bound to: VK055_3566 — ankyrin repeat family protein

Via homolog UniProt Q05823 Formula C₃₁H₄₀N₁₅O₁₉P₃
pchembl 9.89 ~0.1 nM
Mol. weight 1019.67 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL402676
UniProt (similar protein)
Q05823
pchembl
9.890 (~0.1 nM)
Target protein
VK055_3566

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 1019.67 Da
LogP (Crippen) -3.19
H-bond donors 11
H-bond acceptors 30
TPSA 495.75 Ų
Rotatable bonds 16
Aromatic rings 6 / 9
Heavy atoms 68
Fraction sp³ C 0.52
Formula C₃₁H₄₀N₁₅O₁₉P₃

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 495.7
  • −1 ≤ LogP ≤ 5 -3.19
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 1019.7
  • LogP ≤ 5 -3.19
  • H-bond donors ≤ 5 11
  • H-bond acceptors ≤ 10 30
Veber's rules Fail
  • Rotatable bonds ≤ 10 16
  • TPSA ≤ 140 Ų 495.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@@H]4[C@H](O)[C@@H](COP(=O)(O)O[C@@H]5[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]5n5cnc6c(N)ncnc65)O[C@H]4n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)c2n1
InChI 
InChI=1S/C31H40N15O19P3/c1-10-42-25(34)16-28(43-10)46(9-41-16)29-20(50)17(47)11(61-29)3-59-67(54,55)65-22-19(49)13(63-31(22)45-8-40-15-24(33)36-6-38-27(15)45)4-60-68(56,57)64-21-18(48)12(2-58-66(51,52)53)62-30(21)44-7-39-14-23(32)35-5-37-26(14)44/h5-9,11-13,17-22,29-31,47-50H,2-4H2,1H3,(H,54,55)(H,56,57)(H2,32,35,37)(H2,33,36,38)(H2,34,42,43)(H2,51,52,53)/t11-,12-,13-,17-,18-,19-,20-,21-,22-,29-,30-,31-/m1/s1
InChIKey 
YKICBMAZCAFHHM-RKTALREWSA-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
PF00069' 'PF12796

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_3566.

PDB 125

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)