Receptor
PDB id Resolution Class Description Source Keywords
1O5R 2.35 Å EC: 3.5.4.4 CRYSTAL STRUCTURE OF ADENOSINE DEAMINASE COMPLEXED WITH A POTENT INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOSINE 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
FR9 A:1001;
Valid;
none;
Ki = 7.5 nM
446.502 C24 H26 N6 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 POTENT INHIBITOR BOS TAURUS BETA BARREL ZINC HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, AND STRUCTURE-ACTIVITY RELATIONSHIP STUDIES OF NOVEL NON-NUCLEOSIDE ADENOSINE 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 4 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 = 0.16 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 = 0.16 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
Ligand no: 1; Ligand: FR9; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 FR9 1 1
2 FR4 0.72449 0.901639
3 FR8 0.68932 0.901639
4 FR5 0.607143 0.808824
5 FR2 0.44086 0.810345
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1O5R; Ligand: FR9; Similar sites found: 29
This union binding pocket(no: 1) in the query (biounit: 1o5r.bio1) has 32 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3B6R ADP 0.008171 0.42092 1.68539
2 1UAS GLA 0.04071 0.40078 1.96629
3 3DGB MUC 0.02964 0.40075 1.96629
4 4AQL TXC 0.003114 0.43681 2.24719
5 1SQI 869 0.008439 0.42026 2.52809
6 5HSS 64Z 0.03622 0.40347 2.52809
7 4LH7 NMN 0.02041 0.42204 2.78638
8 3W6X HZP 0.02084 0.4073 3.05677
9 2G3F IZC 0.02797 0.41438 3.08989
10 1XPJ TLA 0.01654 0.42118 3.96825
11 2PNZ 5GP 0.03333 0.41516 3.97112
12 3K8L CEY 0.01784 0.42132 4.21348
13 4R38 RBF 0.008451 0.41011 4.28571
14 3CTL S6P 0.01175 0.40372 4.7619
15 4XCP PLM 0.04103 0.40451 5.29412
16 1TFZ 869 0.01383 0.40055 5.33708
17 1U6R ADP 0.009786 0.41372 5.61798
18 1P1M MET 0.00116 0.44104 6.74157
19 1RL4 BL5 0.01149 0.43467 6.91489
20 4GBD MCF 0.000308 0.4698 7.02247
21 2W3L DRO 0.04945 0.40054 7.63889
22 4GLW 0XT 0.04112 0.40055 7.86885
23 3VKC FPQ 0.01066 0.40262 8.04196
24 3BP1 GUN 0.01727 0.42503 8.96552
25 3GL0 HXX 0.01345 0.41788 9.74212
26 4UBP HAE 0.02918 0.40841 9.90099
27 1W8S FBP 0.02093 0.4048 10.2662
28 2FKA BEF 0.01612 0.40872 10.8527
29 1FWE HAE 0.04467 0.40195 36
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