Receptor
PDB id Resolution Class Description Source Keywords
2FES 2.42 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY. BIOORG.MED.CHEM.LETT. V. 16 2641 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
3SP H:1;
 Valid;
 none;
 ic50 = 0.98 nM
463.594 C22 H33 N5 O4 S [H]/N...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2FES 2.42 Å EC: 3.4.21.5 ORALLY ACTIVE THROMBIN INHIBITORS HOMO SAPIENS THROMBIN INHIBITOR HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ORALLY ACTIVE THROMBIN INHIBITORS. PART 1: OPTIMIZA THE P1-MOIETY. BIOORG.MED.CHEM.LETT. V. 16 2641 2006
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 27 families.
1 2FES ic50 = 0.98 nM 3SP C22 H33 N5 O4 S [H]/N=C(/c....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 19 families.
1 2FES ic50 = 0.98 nM 3SP C22 H33 N5 O4 S [H]/N=C(/c....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2FES ic50 = 0.98 nM 3SP C22 H33 N5 O4 S [H]/N=C(/c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3SP; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 3SP 1 1
2 34P 0.670103 0.967742
3 IGN 0.55102 0.772727
4 CDO 0.486486 0.846154
5 91U 0.448598 0.686567
6 64U 0.415094 0.707692
Similar Ligands (3D)
Ligand no: 1; Ligand: 3SP; Similar ligands found: 8
No: Ligand Similarity coefficient
1 NA9 0.9518
2 162 0.9263
3 N12 0.9142
4 0BM 0.8914
5 163 0.8851
6 MEL 0.8567
7 MVF 0.8557
8 J3I 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2FES; Ligand: 3SP; Similar sites found with APoc: 4
This union binding pocket(no: 1) in the query (biounit: 2fes.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 1OSS BEN 47.0852
2 1SQA UI1 47.3469
3 6A8N CYS PRO ALA TYR SER ARG TYR ILE GLY CYS 48.1781
4 1FIW PBZ 49.0347
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