Receptor
PDB id Resolution Class Description Source Keywords
1qxl 2.25 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH FR23 BOS TAURUS BETA BARREL ZINC ION HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-AC RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOS DEAMINASE INHIBITORS J.MED.CHEM. V. 47 3730 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FR8 A:1001;
Valid;
none;
Ki = 11 nM
473.567 C27 H31 N5 O3 c1ccc...
ZN A:400;
Part of Protein;
none;
submit data
65.409 Zn [Zn+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1O5R 2.35 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A PO INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-AC RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOS DEAMINASE INHIBITORS J.MED.CHEM. V. 47 3730 2004
Members (12)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
70% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki ~ 0.1 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1KRM - PRH C10 H15 N4 O5 c1[nH+]c2c....
2 1QXL Ki = 11 nM FR8 C27 H31 N5 O3 c1ccc(cc1)....
3 1UML Ki = 30 nM FR4 C25 H27 N5 O3 c1ccc(cc1)....
4 2E1W Ki = 11 nM FR6 C19 H21 N3 O2 C[C@@H]([C....
5 1WXY - FRK C21 H22 N2 O3 S CCCCCC(=O)....
6 1NDV Ki = 1.2 uM FR0 C16 H15 N7 S2 c1ccc2c(c1....
7 1NDY Ki = 0.68 uM FR3 C18 H19 N3 O2 c1ccc2c(c1....
8 1O5R Ki = 7.5 nM FR9 C24 H26 N6 O3 c1ccc(cc1)....
9 1NDW Ki = 5.9 uM FR2 C14 H17 N3 O2 c1ccc(cc1)....
10 1V79 Ki = 13 nM FR7 C15 H17 Cl2 N3 O2 C[C@@H]([C....
11 1V7A Ki = 9.8 nM FRC C19 H21 N3 O3 C[C@@H]([C....
12 1NDZ Ki = 7.7 nM FR5 C27 H29 N7 O3 Cn1c2ccccc....
13 2ADA Ki ~ 0.1 pM HPR C10 H14 N4 O5 c1nc2c(c(n....
14 1FKW Ki = 9 uM PUR C10 H13 N4 O4 c1c2c(ncn1....
15 1UIO Ki = 45 uM HPR C10 H14 N4 O5 c1nc2c(c(n....
16 1ADD Ki = 0.18 uM 1DA C11 H14 N4 O4 c1cnc2c(c1....
17 1UIP - PUR C10 H13 N4 O4 c1c2c(ncn1....
18 1A4M Ki ~ 0.1 pM PRH C10 H15 N4 O5 c1[nH+]c2c....
19 1FKX Ki = 6 mM PRH C10 H15 N4 O5 c1[nH+]c2c....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FR8; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FR8 1 1
2 FR4 0.840426 1
3 FR9 0.68932 0.901639
4 FR5 0.642857 0.892308
5 FR2 0.468085 0.810345
Similar Ligands (3D)
Ligand no: 1; Ligand: FR8; 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 : 1O5R; Ligand: FR9; 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: 1o5r.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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