Receptor
PDB id Resolution Class Description Source Keywords
6XUE 1.94 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73) IN COMPLEX WITH A2396 (COM IN PUBLICATION) IN THE CLOSED FORM IN CRYSTAL FORM IV HOMO SAPIENS NON-NUCLEOTIDE INHIBITOR HYDROLASE ARCUS BIOSCIENCES
Ref.: DISCOVERY OF POTENT AND SELECTIVE NON-NUCLEOTIDE SM MOLECULE INHIBITORS OF CD73. J.MED.CHEM. V. 63 3935 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ZN A:602;
A:601;
B:602;
B:601;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
65.409 Zn [Zn+2...
CA B:603;
A:603;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
40.078 Ca [Ca+2...
PO4 A:604;
B:604;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
O1H A:605;
B:605;
 Valid;
Valid;
 none;
none;
 ic50 = 19 nM
450.883 C24 H15 Cl N8 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6Z9D 1.9 Å EC: 3.1.3.5 HUMAN ECTO-5'-NUCLEOTIDASE (CD73) IN COMPLEX WITH AOPCP DERI AB680 (COMPOUND 55 IN PUBLICATION) IN THE CLOSED FORM (CRYSI II) HOMO SAPIENS ZINC ENZYME NUCLEOTIDE ANALOG INHIBITOR ARCUS BIOSCIENCESHYDROLASE
Ref.: DISCOVERY OF AB680: A POTENT AND SELECTIVE INHIBITO CD73. J.MED.CHEM. V. 63 11448 2020
Members (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
50% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 8 families.
1 6XUE ic50 = 19 nM O1H C24 H15 Cl N8 c1cc(ccc1C....
2 4H2F - ADN C10 H13 N5 O4 c1nc(c2c(n....
3 6XUG ic50 = 12 nM O1Q C23 H16 Cl N7 Cc1cccc(c1....
4 6TVG Ki = 88.4 nM AP2 C11 H17 N5 O9 P2 c1nc(c2c(n....
5 6XUQ Ki = 88.4 nM O1T C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
6 6TWF Ki = 184 nM O05 C15 H26 N7 O9 P2 c1nc2c(nc(....
7 7JV8 ic50 = 0.25 nM VPD C19 H29 Cl N5 O9 P COC[C@](CO....
8 4H2G - ADN C10 H13 N5 O4 c1nc(c2c(n....
9 6TW0 Ki = 38.8 nM NYZ C11 H17 N5 O10 P2 c1nc2c(n1[....
10 4H2B - 0XE C21 H18 O11 c1ccc(cc1)....
11 6TWA Ki = 15.5 nM O02 C11 H19 N7 O9 P2 c1nc2c(nc(....
12 6Z9B ic50 = 0.7 nM QCQ C18 H21 Cl F N5 O8 P2 c1ccc(cc1)....
13 4H1Y - 0YQ C17 H23 N5 O11 C1=CN(C(=O....
14 4H2I - A12 C11 H17 N5 O9 P2 c1nc(c2c(n....
15 6Z9D Ki = 5 pM QDH C20 H24 Cl F N4 O9 P2 C[C@@H](c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: O1H; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 O1H 1 1
2 O1Q 0.545455 0.857143
Similar Ligands (3D)
Ligand no: 1; Ligand: O1H; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6Z9D; Ligand: QDH; 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: 6z9d.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6Z9D; Ligand: QDH; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 6z9d.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
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