Receptor
PDB id Resolution Class Description Source Keywords
4A9C 2.1 Å EC: 3.1.3.86 CRYSTAL STRUCTURE OF HUMAN SHIP2 IN COMPLEX WITH BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE HOMO SAPIENS SGC PHOSPHATIDYLINOSITOL SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING HYDROLASE INHIBIT
Ref.: A SYNTHETIC POLYPHOSPHOINOSITIDE HEADGROUP SURROGAT COMPLEX WITH SHIP2 PROVIDES A RATIONALE FOR DRUG DI ACS CHEM.BIOL. V. 7 822 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
B5F B:1732;
Valid;
none;
ic50 = 24.8 uM
634.104 C12 H15 O20 P5 c1c(c...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4A9C 2.1 Å EC: 3.1.3.86 CRYSTAL STRUCTURE OF HUMAN SHIP2 IN COMPLEX WITH BIPHENYL 2,3',4,5',6-PENTAKISPHOSPHATE HOMO SAPIENS SGC PHOSPHATIDYLINOSITOL SIGNALLING STRUCTURAL GENOMICS CONSORTIUM STOCKHOLM MAGNESIUM BINDING HYDROLASE INHIBIT
Ref.: A SYNTHETIC POLYPHOSPHOINOSITIDE HEADGROUP SURROGAT COMPLEX WITH SHIP2 PROVIDES A RATIONALE FOR DRUG DI ACS CHEM.BIOL. V. 7 822 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 4A9C ic50 = 24.8 uM B5F C12 H15 O20 P5 c1c(cc(cc1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: B5F; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 B5F 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4A9C; Ligand: B5F; Similar sites found: 17
This union binding pocket(no: 1) in the query (biounit: 4a9c.bio2) has 12 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3AKK ADP 0.007313 0.43236 2.53165
2 1O9J NAD 0.02741 0.41603 2.53165
3 3Q9T FAY 0.04442 0.41017 3.16456
4 2Q2Y MKR 0.04361 0.40834 3.16456
5 3DNT ATP 0.009651 0.43584 3.48101
6 2Q89 6CS 0.00727 0.4183 3.50195
7 3L2B B4P 0.0399 0.40934 3.67347
8 2B8W ALF 5GP 0.04124 0.40031 3.79747
9 1DAR GDP 0.01605 0.4042 5.06329
10 3HBF MYC 0.0421 0.405 5.6962
11 1YZQ GNP 0.03867 0.40156 5.88235
12 4HA9 NDP 0.02036 0.41272 6.4257
13 2FFQ GSP 0.02868 0.40964 6.96203
14 1B7H LYS NLE LYS 0.03203 0.41612 8.5443
15 1I7A FLC 0.004186 0.41626 9.00901
16 5D6J ATP 0.004353 0.44024 29.7297
17 1I9Z 2IP 0.0008915 0.4136 44.9367
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