Ligand profile

MV4

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

Bound to: HT085_RS00245 — carbamoyl-phosphate synthase large subunit

Via homolog PDB 6ojh UniProt P43873 Formula C₂₁H₂₀N₆
Mol. weight 356.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
MV4
PDB
6ojh
UniProt (similar protein)
P43873
Target protein
HT085_RS00245

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 356.43 Da
LogP (Crippen) 2.96
H-bond donors 2
H-bond acceptors 6
TPSA 93.95 Ų
Rotatable bonds 2
Aromatic rings 4 / 5
Heavy atoms 27
Fraction sp³ C 0.19
Formula C₂₁H₂₀N₆

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 94.0
  • −1 ≤ LogP ≤ 5 2.96
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 356.4
  • LogP ≤ 5 2.96
  • H-bond donors ≤ 5 2
  • H-bond acceptors ≤ 10 6
Veber's rules Pass
  • Rotatable bonds ≤ 10 2
  • TPSA ≤ 140 Ų 94.0
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1ccc2c(c1)cccc2c3cc4cnc(nc4nc3N5CC[C@H](C5)N)N
InChI 
InChI=1S/C21H20N6/c22-15-8-9-27(12-15)20-18(10-14-11-24-21(23)26-19(14)25-20)17-7-3-5-13-4-1-2-6-16(13)17/h1-7,10-11,15H,8-9,12,22H2,(H2,23,24,25,26)/t15-/m1/s1
InChIKey 
LGFLKSRFTIOLSI-OAHLLOKOSA-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
PF02785' 'PF02786

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to HT085_RS00245.

PDB 19

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

Ligand PDB entry

ChEMBL 23

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)