Ligand profile

ZINC17421394

Virtual-screening candidate from ZINC.

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog UniProt Q2RM91 Formula C₁₉H₁₈N₆O₇
Tanimoto 0.71
Mol. weight 442.39 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
ZINC17421394
UniProt (similar protein)
Q2RM91
Tanimoto
0.708
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 442.39 Da
LogP (Crippen) 0.08
H-bond donors 6
H-bond acceptors 9
TPSA 207.49 Ų
Rotatable bonds 9
Aromatic rings 3 / 3
Heavy atoms 32
Fraction sp³ C 0.21
Formula C₁₉H₁₈N₆O₇

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 207.5
  • −1 ≤ LogP ≤ 5 0.08
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 442.4
  • LogP ≤ 5 0.08
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 9
Veber's rules Fail
  • Rotatable bonds ≤ 10 9
  • TPSA ≤ 140 Ų 207.5
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
O=C(O)CC[C@@H](NC(=O)c1ccc(NCc2cnc3nc(O)[nH]c(=O)c3n2)cc1)C(=O)O
InChI 
InChI=1S/C19H18N6O7/c26-13(27)6-5-12(18(30)31)23-16(28)9-1-3-10(4-2-9)20-7-11-8-21-15-14(22-11)17(29)25-19(32)24-15/h1-4,8,12,20H,5-7H2,(H,23,28)(H,26,27)(H,30,31)(H2,21,24,25,29,32)/t12-/m1/s1
InChIKey 
KFTXGCKSLKYBTJ-GFCCVEGCSA-N

Provenance

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

Method
LigQ nearest_k
Query
FOL
Homolog
Q2RM91

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 2

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 49

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

Compound Similarity (Tanimoto)