Ligand profile

L37

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

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog PDB 1dig UniProt P11586 Formula C₁₇H₁₉N₇O₇
Mol. weight 433.38 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
L37
PDB
1dig
UniProt (similar protein)
P11586
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 433.38 Da
LogP (Crippen) 0.04
H-bond donors 8
H-bond acceptors 9
TPSA 242.88 Ų
Rotatable bonds 8
Aromatic rings 2 / 2
Heavy atoms 31
Fraction sp³ C 0.18
Formula C₁₇H₁₉N₇O₇

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 242.9
  • −1 ≤ LogP ≤ 5 0.04
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 433.4
  • LogP ≤ 5 0.04
  • H-bond donors ≤ 5 8
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 8
  • TPSA ≤ 140 Ų 242.9
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)NC(=O)Nc2c(c(nc(n2)N)O)N
InChI 
InChI=1S/C17H19N7O7/c18-11-12(22-16(19)24-14(11)28)23-17(31)20-8-3-1-7(2-4-8)13(27)21-9(15(29)30)5-6-10(25)26/h1-4,9H,5-6,18H2,(H,21,27)(H,25,26)(H,29,30)(H5,19,20,22,23,24,28,31)/t9-/m0/s1
InChIKey 
SZHRIPFGZWWRKW-VIFPVBQESA-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
PF00763' '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 8

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

Ligand PDB entry

ChEMBL 2

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)