Ligand profile

CHEMBL85871

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₁₇H₂₁N₅O₆S₂
pchembl 7.46 ~34.7 nM
Mol. weight 455.52 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL85871
UniProt (similar protein)
P22102
pchembl
7.460 (~34.7 nM)
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 455.52 Da
LogP (Crippen) 1.18
H-bond donors 6
H-bond acceptors 10
TPSA 201.75 Ų
Rotatable bonds 11
Aromatic rings 2 / 2
Heavy atoms 30
Fraction sp³ C 0.35
Formula C₁₇H₂₁N₅O₆S₂

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 201.7
  • −1 ≤ LogP ≤ 5 1.18
Lipinski's Rule of Five Pass 1 violation
  • MW ≤ 500 Da 455.5
  • LogP ≤ 5 1.18
  • H-bond donors ≤ 5 6
  • H-bond acceptors ≤ 10 10
Veber's rules Fail
  • Rotatable bonds ≤ 10 11
  • TPSA ≤ 140 Ų 201.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
Nc1nc(N)c(SCCCc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s2)c(O)n1
InChI 
InChI=1S/C17H21N5O6S2/c18-13-12(15(26)22-17(19)21-13)29-7-1-2-8-3-5-10(30-8)14(25)20-9(16(27)28)4-6-11(23)24/h3,5,9H,1-2,4,6-7H2,(H,20,25)(H,23,24)(H,27,28)(H5,18,19,21,22,26)/t9-/m0/s1
InChIKey 
NQIQMFMYULMMGE-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
ChEMBL
Curation
pdb_similarity_tanimoto
Binding sites
PF00551

External resources

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

Other ligands for this protein

Quick navigation to other ligands bound to KP13_03811.

PDB 23

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

Ligand PDB entry

ChEMBL 73

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)