Ligand profile

CHEMBL4463968

Bioactivity hit from ChEMBL on a similar protein.

Bound to: HT085_RS00315 — formate--tetrahydrofolate ligase

Via homolog UniProt P11586 Formula C₂₈H₃₁F₃N₄O₆S
pchembl 6.24 ~575.4 nM
Mol. weight 608.64 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL4463968
UniProt (similar protein)
P11586
pchembl
6.240 (~575.4 nM)
Target protein
HT085_RS00315

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 608.64 Da
LogP (Crippen) 3.71
H-bond donors 1
H-bond acceptors 8
TPSA 112.40 Ų
Rotatable bonds 5
Aromatic rings 3 / 5
Heavy atoms 42
Fraction sp³ C 0.43
Formula C₂₈H₃₁F₃N₄O₆S

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 112.4
  • −1 ≤ LogP ≤ 5 3.71
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 608.6
  • LogP ≤ 5 3.71
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 8
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 112.4
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3
InChI 
InChI=1S/C28H31F3N4O6S/c1-16-14-34(12-11-33(16)3)23-8-6-20-19-9-10-35(15-21(19)27(37)40-25(20)17(23)2)26(36)18-5-7-22(32-42(4,38)39)24(13-18)41-28(29,30)31/h5-8,13,16,32H,9-12,14-15H2,1-4H3/t16-/m0/s1
InChIKey 
OQKAKSSZSQPTDZ-INIZCTEOSA-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' '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)