Ligand profile

HZ1

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: VK055_1741 — HAD ATPase, P-type, IC family protein

Via homolog PDB 3nan UniProt B6CAM1 Formula C₅₁H₇₇NO₁₅
Mol. weight 944.17 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
HZ1
PDB
3nan
UniProt (similar protein)
B6CAM1
Target protein
VK055_1741

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 944.17 Da
LogP (Crippen) 7.42
H-bond donors 4
H-bond acceptors 15
TPSA 230.52 Ų
Rotatable bonds 22
Aromatic rings 1 / 4
Heavy atoms 67
Fraction sp³ C 0.73
Formula C₅₁H₇₇NO₁₅

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 230.5
  • −1 ≤ LogP ≤ 5 7.42
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 944.2
  • LogP ≤ 5 7.42
  • H-bond donors ≤ 5 4
  • H-bond acceptors ≤ 10 15
Veber's rules Fail
  • Rotatable bonds ≤ 10 22
  • TPSA ≤ 140 Ų 230.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
CCCCCCCC(=O)O[C@H]1[C@H]2C([C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCc4ccc(c(c4)CCCCCCNC(=O)OC(C)(C)C)O)([C@](C(=O)O3)(C)O)O)C([C@@H]1OC(=O)/C(=C\C)/C)C
InChI 
InChI=1S/C51H77NO15/c1-11-13-14-15-19-24-39(56)63-43-41-40(32(4)42(43)64-45(57)31(3)12-2)44-51(61,50(10,60)46(58)65-44)37(30-49(41,9)66-33(5)53)62-38(55)25-21-22-34-26-27-36(54)35(29-34)23-18-16-17-20-28-52-47(59)67-48(6,7)8/h12,26-27,29,32,37,40-44,54,60-61H,11,13-25,28,30H2,1-10H3,(H,52,59)/b31-12-/t32?,37-,40?,41+,42-,43-,44-,49-,50+,51+/m0/s1
InChIKey 
MJLFQZMEQWPDGU-VYXLXFCVSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00122' 'PF00689' 'PF00690

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_1741.

PDB 27

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

Ligand PDB entry

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)