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Receptor
PDB id Resolution Class Description Source Keywords
1O0D 2.44 Å EC: 3.4.21.5 HUMAN THROMBIN COMPLEXED WITH A D-PHE-PRO-ARG-TYPE INHIBITOR TERMINAL HIRUDIN DERIVED EXO-SITE INHIBITOR HOMO SAPIENS TERNARY COMPLEX; THROMBIN-ACTIVE-SITE INHIBITOR-EXO-SITE INHBLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX
Ref.: D-PHE-PRO-ARG TYPE THROMBIN INHIBITORS: UNEXPECTED SELECTIVITY BY MODIFICATION OF THE P1 MOIETY BIOORG.MED.CHEM.LETT. V. 13 2029 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
163 H:248;
Valid;
none;
ic50 = 6.2 nM
456.538 C23 H32 N6 O4 Cn1c(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O0D 2.44 Å EC: 3.4.21.5 HUMAN THROMBIN COMPLEXED WITH A D-PHE-PRO-ARG-TYPE INHIBITOR TERMINAL HIRUDIN DERIVED EXO-SITE INHIBITOR HOMO SAPIENS TERNARY COMPLEX; THROMBIN-ACTIVE-SITE INHIBITOR-EXO-SITE INHBLOOD CLOTTING-HYDROLASE INHIBITOR COMPLEX
Ref.: D-PHE-PRO-ARG TYPE THROMBIN INHIBITORS: UNEXPECTED SELECTIVITY BY MODIFICATION OF THE P1 MOIETY BIOORG.MED.CHEM.LETT. V. 13 2029 2003
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 26 families.
1 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
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 1O0D ic50 = 6.2 nM 163 C23 H32 N6 O4 Cn1c(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 163; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 163 1 1
2 162 0.704082 0.953125
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1o0d.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: 30
This union binding pocket(no: 2) in the query (biounit: 1o0d.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
1 2POC UD1 2.7027
2 2GJP MAL 3.0888
3 6DEF GCP 3.4749
4 4YLU R30 3.4749
5 2XYA 7L4 3.84615
6 2UXR ICT 5.01931
7 3NOJ PYR 5.46218
8 1PIG GLC GLC 6.56371
9 1HPG BOC ALA ALA PRO GLU 8.02139
10 4YOI 4F4 8.49421
11 4SGA ACE PRO ALA PRO PHE 8.83978
12 2Z48 NGA 8.88031
13 2Z48 A2G 8.88031
14 2OUA AES 9.57447
15 3MMG GLU THR VAL ARG PHE GLN SER ASP 16.6667
16 1SZ2 BGC 19.4444
17 4RYD 2UE ARG TBG ARG 00S 38.8889
18 1UI0 URA 44.4444
19 1GJC 130 45.0593
20 5A8Y VBM 45.8716
21 1OSS BEN 47.0852
22 1SQA UI1 47.3469
23 1RTF BEN 48.0159
24 6B74 BEN 48.1481
25 3N7O N7O 48.6726
26 2AIQ BEN 48.9177
27 1FIW PBZ 49.0347
28 1IAU ACE ILE GLU PRO ASJ 49.3392
29 1PQ7 ARG 49.5536
30 4NFE BEN 49.789
Pocket No.: 3; Query (leader) PDB : 1O0D; Ligand: 163; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1o0d.bio2) has 20 residues
No: Leader PDB Ligand Sequence Similarity
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