Ligand profile

L34

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog UniProt P11586 Formula C₂₀H₂₁N₇O₇
pchembl 7.02 ~95.5 nM
Mol. weight 471.43 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
L34
UniProt (similar protein)
P11586
pchembl
7.020 (~95.5 nM)
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 471.43 Da
LogP (Crippen) 0.05
H-bond donors 6
H-bond acceptors 9
TPSA 211.31 Ų
Rotatable bonds 7
Aromatic rings 2 / 4
Heavy atoms 34
Fraction sp³ C 0.30
Formula C₂₀H₂₁N₇O₇

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 211.3
  • −1 ≤ LogP ≤ 5 0.05
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 471.4
  • LogP ≤ 5 0.05
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 7
  • TPSA ≤ 140 Ų 211.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N2C[C@H]3CNc4c(c(nc(n4)N)O)N3C2=O
InChI 
InChI=1S/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)/t11-,12+/m1/s1
InChIKey 
JSNFRYBHBVDHSG-NEPJUHHUSA-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
PF00763' 'PF01268' 'PF02882

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_RS00315.

PDB 9

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

Ligand PDB entry

ChEMBL 1

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)