Receptor
PDB id Resolution Class Description Source Keywords
1A7X 2 Å EC: 5.2.1.8 FKBP12-FK1012 COMPLEX HOMO SAPIENS ISOMERASE IMMUNOPHILIN
Ref.: CHEMICAL INDUCERS OF DIMERIZATION: THE ATOMIC STRUC FKBP12-FK1012A-FKBP12. BIOORG.MED.CHEM.LETT. V. 8 1 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FKA B:201;
Valid;
none;
Kd = 0.2 nM
941.154 C51 H76 N2 O14 CC1CC...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1FKB 1.7 Å EC: 5.2.1.8 ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP- 12 COMPLEX HOMO SAPIENS ISOMERASE
Ref.: ATOMIC STRUCTURE OF THE RAPAMYCIN HUMAN IMMUNOPHILIN FKBP-12 COMPLEX J.AM.CHEM.SOC. V. 113 7433 1991
Members (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 2DG9 - RAP C51 H79 N O13 CC1CCC2CC(....
2 1FKL - RAP C51 H79 N O13 CC1CCC2CC(....
3 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
4 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 CC1CC(C2C(....
5 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
6 2FKE - FK5 C44 H69 N O12 CC1CC(C2C(....
7 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 CC1CC(C2C(....
8 1D7I Kd = 250 uM DSS C3 H8 O S2 CSCS(=O)C
9 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CCC1C=C(CC....
10 1FKB Kd = 0.2 nM RAP C51 H79 N O13 CC1CCC2CC(....
11 1FKJ - FK5 C44 H69 N O12 CC1CC(C2C(....
12 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
13 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
14 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
15 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 CC1CC(C2C(....
16 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CCC(c1cc(c....
17 2DG3 - RAP C51 H79 N O13 CC1CCC2CC(....
18 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
19 1FKD - 818 C43 H69 N O13 CCC1C=C(C(....
20 2DG4 - RAP C51 H79 N O13 CC1CCC2CC(....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
70% Homology Family (23)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 13 families.
1 2DG9 - RAP C51 H79 N O13 CC1CCC2CC(....
2 1FKL - RAP C51 H79 N O13 CC1CCC2CC(....
3 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
4 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 CC1CC(C2C(....
5 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
6 2FKE - FK5 C44 H69 N O12 CC1CC(C2C(....
7 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 CC1CC(C2C(....
8 1D7I Kd = 250 uM DSS C3 H8 O S2 CSCS(=O)C
9 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CCC1C=C(CC....
10 1FKB Kd = 0.2 nM RAP C51 H79 N O13 CC1CCC2CC(....
11 1FKJ - FK5 C44 H69 N O12 CC1CC(C2C(....
12 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
13 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
14 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
15 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 CC1CC(C2C(....
16 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CCC(c1cc(c....
17 2DG3 - RAP C51 H79 N O13 CC1CCC2CC(....
18 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
19 1FKD - 818 C43 H69 N O13 CCC1C=C(C(....
20 2DG4 - RAP C51 H79 N O13 CC1CCC2CC(....
21 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
22 1C9H - RAP C51 H79 N O13 CC1CCC2CC(....
23 1YAT - FK5 C44 H69 N O12 CC1CC(C2C(....
50% Homology Family (45)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 1PBK Ki = 0.9 nM RAP C51 H79 N O13 CC1CCC2CC(....
2 4JFJ Ki = 2.1 uM 1KU C25 H29 N3 O6 S2 COc1ccc(cc....
3 4DRO ic50 = 3.9 uM 0MD C35 H45 N O10 CCC1CCCCC1....
4 4JFL Ki = 13.9 uM 1KY C24 H27 N3 O7 S2 COc1ccc(cc....
5 4W9Q - 3JP C26 H32 Cl2 N2 O6 S CCC1CN(C(=....
6 4DRP ic50 = 3.9 uM 0MD C35 H45 N O10 CCC1CCCCC1....
7 4TX0 Ki = 132 nM 384 C20 H28 Cl2 N2 O6 S COCCN1CC(C....
8 3O5R - FK5 C44 H69 N O12 CC1CC(C2C(....
9 4W9P - 3JR C26 H32 Cl2 N2 O8 S COc1ccc(cc....
10 4DRQ ic50 = 22.6 uM 0OS C31 H33 Cl2 N O9 S COc1ccc(cc....
11 4JFM Ki = 7.6 uM 1KZ C23 H26 N2 O8 S2 COc1ccc(cc....
12 4DRM ic50 = 5.8 uM 0MC C35 H45 N O10 CCC1CCCCC1....
13 4DRK ic50 = 8.36 uM I63 C32 H41 N O9 CCC(C)(C)C....
14 4W9O - 3JQ C26 H32 Cl2 N2 O8 S COc1ccc(cc....
15 4TW6 Ki = 61000 nM 37L C39 H47 N O11 COc1ccc(cc....
16 4DRN ic50 = 5.8 uM 0MC C35 H45 N O10 CCC1CCCCC1....
17 4TW7 Ki = 26 nM 37K C46 H60 N2 O10 COc1ccc(cc....
18 4JFI Ki = 18.1 uM 1KT C28 H32 N2 O8 COc1cc2c(c....
19 2DG9 - RAP C51 H79 N O13 CC1CCC2CC(....
20 1FKL - RAP C51 H79 N O13 CC1CCC2CC(....
21 1D7J Kd = 500 uM BUQ C4 H8 O2 CC(=O)CCO
22 1BKF Ki = 2.1 nM FK5 C44 H69 N O12 CC1CC(C2C(....
23 1FKH Ki = 7 nM SBX C28 H41 N O4 CCC(C)(C)C....
24 2FKE - FK5 C44 H69 N O12 CC1CC(C2C(....
25 1A7X Kd = 0.2 nM FKA C51 H76 N2 O14 CC1CC(C2C(....
26 1D7I Kd = 250 uM DSS C3 H8 O S2 CSCS(=O)C
27 1QPF ic50 = 27 nM 858 C53 H78 N2 O12 CCC1C=C(CC....
28 1FKB Kd = 0.2 nM RAP C51 H79 N O13 CC1CCC2CC(....
29 1FKJ - FK5 C44 H69 N O12 CC1CC(C2C(....
30 1FKG Ki = 10 nM SB3 C28 H35 N O4 CCC(C)(C)C....
31 1J4I - TST C18 H26 N2 O5 S2 Cc1ccc(cc1....
32 1J4H - SUB C23 H28 N2 O5 S2 CCOC(=O)C(....
33 1FKF Kd = 0.4 nM FK5 C44 H69 N O12 CC1CC(C2C(....
34 1BL4 ic50 = 1.8 nM AP1 C38 H47 N O11 CCC(c1cc(c....
35 2DG3 - RAP C51 H79 N O13 CC1CCC2CC(....
36 1FKI Ki = 100 nM SB1 C24 H39 N O6 CC1(COC(=O....
37 1FKD - 818 C43 H69 N O13 CCC1C=C(C(....
38 2DG4 - RAP C51 H79 N O13 CC1CCC2CC(....
39 1J4R Ki = 0.019 uM 001 C35 H42 F2 N2 O6 COc1cc(cc(....
40 1C9H - RAP C51 H79 N O13 CC1CCC2CC(....
41 4ITZ - SIN ALA LEU PRO PHE NIT n/a n/a
42 4J4O - D44 C16 H16 N4 O S CCc1ccccc1....
43 3IHZ ic50 = 160 nM FK5 C44 H69 N O12 CC1CC(C2C(....
44 1YAT - FK5 C44 H69 N O12 CC1CC(C2C(....
45 2VN1 - FK5 C44 H69 N O12 CC1CC(C2C(....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FKA; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 FKA 1 1
2 FK5 0.746667 0.871429
3 818 0.617284 0.871429
4 858 0.616667 0.818182
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1FKB; Ligand: RAP; Similar sites found: 11
This union binding pocket(no: 1) in the query (biounit: 1fkb.bio1) has 68 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 1TCO FK5 0.000000471 0.52095
2 1JLX GAL A2G MBN 0.00544 0.45112
3 1JLX GAL A2G MBN 0.006696 0.4461
4 3P7G MAN 0.02235 0.42305
5 3PUR 2HG 0.02068 0.42119
6 3PUR 2HG 0.02177 0.41957
7 2V8W MGO 0.02955 0.411
8 3WLV AZA 0.03446 0.40746
9 3VO1 FAD 0.01493 0.40726
10 4CCN OGA 0.03826 0.40436
11 3PDT ADP 0.02135 0.4032
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