Ligand profile

CHEMBL3989962

Bioactivity hit from ChEMBL on a similar protein.

Bound to: KP13_03811 — Phosphoribosylglycinamide formyltransferase

Via homolog UniProt P22102 Formula C₂₈H₄₇N₇O₁₄
Mol. weight 705.72 Da
Permeability Check
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
CHEMBL3989962
UniProt (similar protein)
P22102
Target protein
KP13_03811

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 705.72 Da
LogP (Crippen) -5.66
H-bond donors 14
H-bond acceptors 14
TPSA 427.68 Ų
Rotatable bonds 15
Aromatic rings 3 / 3
Heavy atoms 49
Fraction sp³ C 0.46
Formula C₂₈H₄₇N₇O₁₄

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 427.7
  • −1 ≤ LogP ≤ 5 -5.66
Lipinski's Rule of Five Fail 3 violations
  • MW ≤ 500 Da 705.7
  • LogP ≤ 5 -5.66
  • H-bond donors ≤ 5 14
  • H-bond acceptors ≤ 10 14
Veber's rules Fail
  • Rotatable bonds ≤ 10 15
  • TPSA ≤ 140 Ų 427.7
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
NC(CO)(CO)CO.NC(CO)(CO)CO.Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1.O.O
InChI 
InChI=1S/C20H21N5O6.2C4H11NO3.2H2O/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27;2*5-4(1-6,2-7)3-8;;/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29);2*6-8H,1-3,5H2;2*1H2/t13-;;;;/m0..../s1
InChIKey 
DUORKVZYABUEHW-AHJYMZSGSA-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
Mechanism
GAR transformylase inhibitor
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)