Receptor
PDB id Resolution Class Description Source Keywords
1QKT 2.2 Å NON-ENZYME: TRANSCRIPT_TRANSLATE MUTANT ESTROGEN NUCLEAR RECEPTOR LIGAND BINDING DOMAIN COMPLEXED WITH ESTRADIOL HOMO SAPIENS NUCLEAR RECEPTOR AGONISM ANTAGONISM STEROID STRUCTURAL PROTEOMICS IN EUROPE SPINE STRUCTURAL GENOMICS
Ref.: CRYSTAL STRUCTURE OF A MUTANT HERALPHA LIGAND- BIND DOMAIN REVEALS KEY STRUCTURAL FEATURES FOR THE MECH PARTIAL AGONISM J.BIOL.CHEM. V. 276 15059 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
EST A:600;
 Valid;
 none;
 Kd = 0.92 nM
272.382 C18 H24 O2 C[C@]...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2POG 1.84 Å NON-ENZYME: TRANSCRIPT_TRANSLATE BENZOPYRANS AS SELECTIVE ESTROGEN RECEPTOR B AGONISTS (SERBA 2: STRUCTURE ACTIVITY RELATIONSHIP STUDIES ON THE BENZOPYRAS CAFFOLD. HOMO SAPIENS NUCLEAR RECEPTOR LIGAND-BINDING LIPID BINDING PROTEIN
Ref.: BENZOPYRANS AS SELECTIVE ESTROGEN RECEPTOR BETA AGO (SERBAS). PART 2: STRUCTURE-ACTIVITY RELATIONSHIP S THE BENZOPYRAN SCAFFOLD. BIOORG.MED.CHEM.LETT. V. 17 3570 2007
Members (63)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 308 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
70% Homology Family (75)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 266 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
64 2JJ3 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
65 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
66 5TOA - EST C18 H24 O2 C[C@]12CC[....
67 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
68 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
69 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
70 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
71 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
72 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
73 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
74 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
75 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
50% Homology Family (101)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 220 families.
1 3ERT - OHT C26 H29 N O2 CC/C(=C(c1....
2 6WOK ic50 = 1.6 nM U6D C28 H33 F4 N3 O C[C@@H]1Cc....
3 1YIM ic50 = 1.5 nM CM4 C28 H31 N O4 C[C@@H]1c2....
4 6DF6 ic50 = 0.059 uM G8Y C29 H28 F N O5 c1cc(ccc1[....
5 5W9C - OHT C26 H29 N O2 CC/C(=C(c1....
6 1XP6 ic50 = 0.4 nM AIU C28 H31 N O4 S C[C@@H]1CN....
7 5FQT ic50 = 160 nM 7QN C23 H27 N O3 Cc1c(ccc2c....
8 4IW6 - 1GU C18 H15 F3 N2 O2 C=CCCn1c(c....
9 5FQV ic50 = 610 nM VQI C23 H27 N O3 Cc1cc2c(cc....
10 4IW8 - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
11 5FQR ic50 = 26 nM QHG C22 H25 N O3 CC(C)CN1CC....
12 6SBO - L5B C31 H30 Cl2 F N O3 c1cc(ccc1C....
13 2IOG ic50 = 8 nM IOG C33 H39 N3 O3 C[C@H](CCc....
14 1GWQ Kd = 76 nM LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
15 6DFN ic50 = 0.055 uM G91 C29 H28 F N O5 c1cc(ccc1[....
16 4IVW - 1GJ C21 H15 F3 N2 O2 c1ccc(cc1)....
17 5U2B - 6WV C24 H29 N O C[C@]12CC[....
18 4IUI - 1GQ C18 H17 F3 N2 O2 CCCCn1c2c(....
19 1XQC ic50 = 63 nM AEJ C29 H33 N3 O c1ccc(cc1)....
20 1UOM ic50 = 19 nM PTI C28 H32 N2 O2 c1ccc(cc1)....
21 1XP1 ic50 = 0.5 nM AIH C28 H31 N O4 S C[C@H]1CN(....
22 2QXS - RAL C28 H27 N O4 S c1cc(ccc1c....
23 6CHZ - F3D C31 H36 N4 O2 CC/C(=C(/c....
24 2Q70 Ki = 8.3 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
25 2R6W Ki = 0.44 nM LLB C29 H29 N O4 S CC1CCN(CC1....
26 2QE4 Ki = 11 nM JJ3 C20 H22 O4 COCc1cc(cc....
27 5AK2 ic50 = 0.0039 uM 85Z C26 H19 F O5 Cc1cc(ccc1....
28 1XP9 ic50 = 1.3 nM AIJ C27 H29 N O4 S C[C@@H](CO....
29 4IV4 - 1GS C18 H17 F3 N2 O2 CC(C)Cn1c(....
30 5UFW - 86V C29 H31 N O4 C[C@H]1CCN....
31 2IOK ic50 = 1 nM IOK C26 H26 N2 O2 C[C@H](CCc....
32 3OSA - KN3 C19 H17 F3 N2 O2 CC(=CCn1c2....
33 5TN9 - 7EC C31 H32 Br N O6 S c1cc(ccc1C....
34 3UUC - 0D1 C14 H10 Cl2 O2 c1cc(ccc1C....
35 1GWR Kd = 250 nM ASN ALA LEU LEU ARG TYR LEU LEU ASP n/a n/a
36 4PP6 - LYS ILE LEU HIS ARG LEU LEU GLN ASP n/a n/a
37 2OUZ - C3D C28 H31 N O2 c1ccc(cc1)....
38 3OS9 - KN1 C17 H13 F3 N2 O2 C=CCn1c2c(....
39 1XPC ic50 = 1.7 nM AIT C27 H29 N O4 S C[C@H](COc....
40 6SQ0 ic50 = 0.00000001 M LRQ C27 H27 F3 N2 O2 CC(C)(CN1[....
41 2R6Y Ki = 0.32 nM LLC C27 H25 N O4 S c1cc(ccc1c....
42 4IU7 - 1GM C16 H13 F3 N2 O2 CCn1c(c2cc....
43 2POG Ki = 0.29 nM WST C18 H18 O3 c1cc(c2c(c....
44 5TNB - 7EB C28 H28 Br N O6 S CN(C)CCOc1....
45 1SJ0 ic50 = 0.8 nM E4D C27 H29 N O4 S c1cc(ccc1[....
46 5T92 ic50 = 16 nM 77W C25 H22 F N O3 C[C@]1(c2c....
47 5W9D - 9XY C25 H27 N O2 CC/C(=C(c1....
48 3DT3 - 369 C23 H18 O4 Cc1cc2cc(c....
49 5AAU ic50 = 13.8 uM XBR C20 H19 Cl N2 O2 c1ccc2c(c1....
50 6PET - G9J C22 H17 I O3 CC1=C([C@@....
51 6SUO ic50 = 0.00000001 M LVH C26 H27 F3 N2 O2 C[C@@H]1Cc....
52 5UFX - 86Y C29 H31 N O4 C[C@@H]1CC....
53 4IV2 - 1GR C18 H17 F3 N2 O2 CC(C)Cn1c2....
54 4IWC - 1GV C18 H16 O2 S Cc1cc(ccc1....
55 5FQP ic50 = 19 nM GQD C23 H27 N O3 C[C@@H]1Cc....
56 1YIN ic50 = 1.4 nM CM3 C29 H32 F N O4 C[C@@H]1c2....
57 4IVY - 1GT C18 H15 F3 N2 O2 C=CCCn1c2c....
58 2AYR Ki = 0.51 nM L4G C30 H31 N O5 S CS(=O)(=O)....
59 4IWF - 15Q C13 H9 Cl F N O3 c1cc(c(cc1....
60 5FQS ic50 = 44 nM J0W C23 H27 N O3 CC(C)CN1CC....
61 1QKT Kd = 0.92 nM EST C18 H24 O2 C[C@]12CC[....
62 6IAR - H8W C23 H27 N3 O2 CC(C)CN1CC....
63 5ACC ic50 = 0.676 nM KE9 C25 H25 F3 N2 O2 C[C@@H]1Cc....
64 1G5Y - REA C20 H28 O2 CC1=C(C(CC....
65 3PCU - LX8 C21 H24 O5 CC(=O)OC(C....
66 5MKJ - 4CU C21 H22 O4 CCCOc1ccc(....
67 1FBY Kd = 1.5 nM 9CR C20 H28 O2 CC1=C(C(CC....
68 4N5G ic50 = 14.5 uM K09 C23 H23 F N4 CC1=C(c2cc....
69 1HG4 - LPP C35 H69 O8 P CCCCCCCCCC....
70 1G2N - EPH C39 H68 N O8 P CCCC=CCC=C....
71 2PJL ic50 = 190 nM 047 C23 H28 N2 Cc1ccc(cc1....
72 2JJ3 Ki = 0.28 nM JJ3 C20 H22 O4 COCc1cc(cc....
73 2Z4B Ki = 0.44 nM DC8 C18 H16 F2 O3 c1cc(ccc1[....
74 5TOA - EST C18 H24 O2 C[C@]12CC[....
75 1QKM - GEN C15 H10 O5 c1cc(ccc1C....
76 2GIU ic50 = 1.5 nM FBR C17 H19 Br O2 CCCC[C@@]1....
77 1QKN - RAL C28 H27 N O4 S c1cc(ccc1c....
78 1U9E ic50 = 5.7 nM 397 C14 H10 O3 c1cc(ccc1c....
79 1U3Q ic50 = 3.5 nM 272 C13 H9 N O4 c1cc2c(cc1....
80 2I0G Ki = 0.19 nM I0G C18 H18 O3 c1cc(ccc1[....
81 1HJ1 - PMB C6 H5 Hg O3 S c1cc(ccc1S....
82 2FSZ - OHT C26 H29 N O2 CC/C(=C(c1....
83 2NV7 ic50 = 5 nM 555 C17 H13 N O2 c1ccc2c(c1....
84 3FS1 - MYR C14 H28 O2 CCCCCCCCCC....
85 2ZAS ic50 = 13.9 nM 1OH C15 H16 O CC(C)(c1cc....
86 6I61 Kd = 569 nM H3W C16 H18 O2 CCC(C)(c1c....
87 6I66 Kd = 182.5 nM H4Q C10 H14 O CC[C@@H](C....
88 6I64 Kd = 48.7 nM H48 C14 H14 O2 CC(c1ccc(c....
89 2EWP ic50 = 0.079 uM TXF C27 H31 N O3 CN(C)CCOc1....
90 1S9P - DES C18 H20 O2 CC/C(=C(/C....
91 6I67 Kd = 201.4 nM H42 C10 H12 O c1cc2c(cc1....
92 2E2R Kd = 5.5 nM 2OH C15 H16 O2 CC(C)(c1cc....
93 2P7Z Kd = 0.262 uM OHT C26 H29 N O2 CC/C(=C(c1....
94 6I65 Kd = 390.4 nM H3Z C9 H12 O CC(C)c1ccc....
95 6I62 Kd = 157.3 nM 27N C14 H11 Cl3 O2 c1cc(ccc1C....
96 2GPU - OHT C26 H29 N O2 CC/C(=C(c1....
97 6I63 Kd = 98 nM 2OH C15 H16 O2 CC(C)(c1cc....
98 2P7A Kd = 0.788 uM 43M C7 H7 Cl O Cc1cc(ccc1....
99 2P7G Kd = 0.297 uM 2OH C15 H16 O2 CC(C)(c1cc....
100 6K3N ic50 = 5.3 nM CW6 C15 H15 F O2 CC(C)(c1cc....
101 1S9Q - OHT C26 H29 N O2 CC/C(=C(c1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: EST; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 EST 1 1
2 ECS 0.626866 0.916667
3 ESL 0.614286 0.916667
4 ESM 0.597222 0.868421
5 ESZ 0.597222 0.837838
6 6WV 0.582278 0.738095
7 6WW 0.582278 0.608696
8 J3Z 0.56338 0.882353
9 HE7 0.547619 0.846154
10 3WF 0.546667 0.942857
11 6WM 0.518072 0.885714
12 7FQ 0.505882 0.794872
13 E2B 0.467391 0.688889
14 7EE 0.465909 0.75
15 6WN 0.45977 0.763158
16 7FR 0.454545 0.622222
17 EED 0.451219 0.785714
18 EZT 0.412371 0.825
Similar Ligands (3D)
Ligand no: 1; Ligand: EST; Similar ligands found: 403
No: Ligand Similarity coefficient
1 EQU 0.9958
2 6VW 0.9889
3 ESR 0.9809
4 17M 0.9781
5 AOM 0.9751
6 DHT 0.9681
7 CUE 0.9638
8 AOI 0.9629
9 AOX 0.9595
10 R18 0.9594
11 5SD 0.9586
12 TES 0.9542
13 ASD 0.9528
14 AND 0.9445
15 7G0 0.9365
16 NQ8 0.9341
17 AON 0.9334
18 1DR 0.9323
19 CX6 0.9304
20 397 0.9281
21 PIQ 0.9268
22 EES 0.9266
23 17H 0.9251
24 ANB 0.9225
25 272 0.9223
26 789 0.9220
27 1V4 0.9219
28 18E 0.9214
29 9CE 0.9197
30 GEN 0.9174
31 0OK 0.9168
32 IXM 0.9165
33 STR 0.9155
34 1YL 0.9152
35 801 0.9152
36 0UL 0.9145
37 4AU 0.9145
38 1V3 0.9136
39 20D 0.9134
40 PRL 0.9131
41 8SK 0.9126
42 M3F 0.9126
43 1V1 0.9125
44 NDR 0.9119
45 0FR 0.9116
46 A73 0.9110
47 1HP 0.9105
48 Q0K 0.9099
49 5OR 0.9097
50 40N 0.9093
51 0NJ 0.9092
52 YZ9 0.9089
53 NDD 0.9081
54 LIG 0.9080
55 DX2 0.9080
56 47X 0.9075
57 DFL 0.9073
58 G2V 0.9073
59 PLO 0.9065
60 6BK 0.9057
61 NEU 0.9055
62 RHN 0.9055
63 BRY 0.9047
64 CR4 0.9045
65 4CN 0.9043
66 2J1 0.9042
67 ZTW 0.9036
68 L2K 0.9036
69 IQZ 0.9034
70 WV7 0.9034
71 NRA 0.9032
72 AP6 0.9028
73 0DF 0.9023
74 RSV 0.9021
75 7EH 0.9016
76 6DQ 0.9015
77 6ZE 0.9011
78 4NR 0.9008
79 5XL 0.8999
80 124 0.8999
81 X2M 0.8994
82 25F 0.8993
83 OPA 0.8989
84 JF8 0.8988
85 IQW 0.8987
86 F40 0.8986
87 II4 0.8982
88 ZSP 0.8979
89 7L4 0.8979
90 120 0.8978
91 OLU 0.8976
92 39Z 0.8975
93 2QU 0.8974
94 DX7 0.8973
95 K7H 0.8967
96 CMP 0.8965
97 5AD 0.8964
98 5VU 0.8962
99 LFN 0.8962
100 OTA 0.8961
101 HRD 0.8961
102 6FB 0.8959
103 3D8 0.8957
104 XYP XYP 0.8956
105 1V8 0.8950
106 AXX 0.8946
107 LUM 0.8945
108 3F4 0.8945
109 AQN 0.8943
110 FSE 0.8943
111 RGK 0.8937
112 VUP 0.8937
113 27F 0.8936
114 SZ5 0.8934
115 BIO 0.8934
116 ADN 0.8933
117 2WU 0.8925
118 BMZ 0.8924
119 NKI 0.8924
120 7FZ 0.8923
121 1FL 0.8922
122 2GQ 0.8922
123 1XS 0.8918
124 3SU 0.8916
125 4ZF 0.8916
126 AO 0.8915
127 XYS XYS 0.8912
128 KP2 0.8910
129 M3W 0.8908
130 833 0.8907
131 2PV 0.8906
132 WLH 0.8904
133 MBT 0.8903
134 XYS XYP 0.8903
135 AZN 0.8901
136 Z21 0.8901
137 WG8 0.8898
138 6QT 0.8898
139 IDZ 0.8894
140 Q8G 0.8893
141 5ER 0.8892
142 EMO 0.8890
143 2P3 0.8889
144 2PK 0.8886
145 P4L 0.8884
146 DX8 0.8881
147 D9Z 0.8881
148 122 0.8880
149 NEO 0.8880
150 79X 0.8880
151 0LA 0.8877
152 BXS 0.8875
153 3WL 0.8874
154 1EL 0.8872
155 6WL 0.8871
156 5SJ 0.8871
157 E1K 0.8870
158 3UG 0.8869
159 QNM 0.8868
160 JRO 0.8867
161 28A 0.8867
162 E6Q 0.8864
163 H4B 0.8864
164 A05 0.8863
165 HH6 0.8860
166 2QV 0.8860
167 QS4 0.8855
168 C4E 0.8855
169 JOB 0.8854
170 19E 0.8853
171 HRM 0.8853
172 38E 0.8851
173 LI7 0.8851
174 S98 0.8850
175 YE6 0.8850
176 DY9 0.8849
177 AGI 0.8848
178 FFA 0.8848
179 A9B 0.8845
180 C0V 0.8844
181 0SY 0.8844
182 7FU 0.8842
183 6JO 0.8841
184 7EL 0.8840
185 SDN 0.8840
186 7G2 0.8838
187 8M5 0.8836
188 A63 0.8834
189 MPU 0.8833
190 NPS 0.8831
191 NIF 0.8829
192 COL 0.8828
193 LR8 0.8827
194 E9L 0.8827
195 26C 0.8823
196 FXE 0.8820
197 CHQ 0.8819
198 SQM 0.8818
199 DBE 0.8815
200 MR4 0.8812
201 5NN 0.8811
202 EAE 0.8811
203 5E5 0.8810
204 135 0.8809
205 08C 0.8808
206 CZ0 0.8808
207 H2W 0.8807
208 2JX 0.8806
209 KW7 0.8806
210 VT3 0.8804
211 A5Q 0.8800
212 HNT 0.8799
213 4GU 0.8799
214 1UZ 0.8798
215 AJ1 0.8796
216 B61 0.8795
217 27M 0.8795
218 MR5 0.8795
219 CDJ 0.8795
220 OAL 0.8792
221 Z25 0.8788
222 DDC 0.8786
223 RF2 0.8784
224 ESJ 0.8784
225 609 0.8780
226 ZRK 0.8778
227 BIH 0.8776
228 H2B 0.8775
229 HBI 0.8775
230 5WK 0.8773
231 245 0.8772
232 6JM 0.8772
233 W8L 0.8772
234 9TF 0.8771
235 DXK 0.8765
236 M83 0.8763
237 4AB 0.8761
238 LU2 0.8759
239 1WO 0.8759
240 AVX 0.8759
241 BGU 0.8757
242 ADL 0.8756
243 UAY 0.8756
244 SAU 0.8754
245 A5H 0.8752
246 7AP 0.8751
247 A6W 0.8750
248 H52 0.8750
249 FQX 0.8750
250 PQM 0.8747
251 AJG 0.8746
252 BBY 0.8743
253 9JT 0.8741
254 3VS 0.8741
255 1FE 0.8738
256 0K7 0.8737
257 68C 0.8737
258 1V0 0.8736
259 HHS 0.8732
260 W23 0.8729
261 6EL 0.8729
262 EF2 0.8727
263 802 0.8727
264 ZRL 0.8727
265 B21 0.8726
266 NOG 0.8726
267 1CA 0.8724
268 GAL FUC 0.8722
269 KU1 0.8721
270 3GX 0.8719
271 91F 0.8718
272 AUG 0.8716
273 68B 0.8716
274 9KZ 0.8715
275 5TY 0.8715
276 WCU 0.8712
277 JMG 0.8710
278 6TJ 0.8710
279 657 0.8710
280 3AK 0.8709
281 RFZ 0.8708
282 S60 0.8708
283 EI1 0.8705
284 907 0.8705
285 AUE 0.8704
286 F18 0.8701
287 JCZ 0.8700
288 DRG 0.8699
289 BHS 0.8699
290 NOM 0.8698
291 EZL 0.8697
292 TXQ 0.8696
293 XCG 0.8694
294 5WW 0.8693
295 QUE 0.8691
296 JGB 0.8691
297 DEH 0.8690
298 1R5 0.8687
299 NAR 0.8687
300 YE7 0.8685
301 334 0.8685
302 M78 0.8684
303 CNI 0.8683
304 ITE 0.8678
305 KMP 0.8678
306 797 0.8678
307 5TT 0.8676
308 SNJ 0.8676
309 6WR 0.8676
310 CTN 0.8675
311 LR2 0.8675
312 T98 0.8674
313 Y3L 0.8671
314 IIH 0.8669
315 72E 0.8668
316 338 0.8666
317 PDN 0.8665
318 UN9 0.8665
319 WS6 0.8662
320 O9Z 0.8661
321 47V 0.8661
322 JAH 0.8661
323 0MB 0.8660
324 MQR 0.8659
325 E3U 0.8658
326 5V7 0.8656
327 TID 0.8656
328 FNT 0.8653
329 FHV 0.8651
330 97K 0.8651
331 1UR 0.8650
332 ETC 0.8649
333 78Y 0.8648
334 WA1 0.8647
335 1CE 0.8647
336 1AJ 0.8647
337 LC1 0.8646
338 CX5 0.8643
339 041 0.8643
340 A64 0.8643
341 CWE 0.8641
342 JBZ 0.8640
343 697 0.8637
344 U13 0.8636
345 8D6 0.8635
346 QIV 0.8635
347 J84 0.8633
348 J38 0.8630
349 15Q 0.8630
350 196 0.8629
351 BA5 0.8629
352 RDT 0.8628
353 G1L 0.8627
354 4HG 0.8627
355 1OT 0.8626
356 WSD 0.8619
357 PJK 0.8615
358 HWB 0.8614
359 CU8 0.8613
360 GNJ 0.8613
361 1EB 0.8613
362 B52 0.8608
363 L1T 0.8607
364 Z3R 0.8603
365 1Q2 0.8603
366 90G 0.8601
367 2K8 0.8601
368 Y70 0.8597
369 72D 0.8596
370 TFX 0.8596
371 SJK 0.8596
372 E3X 0.8595
373 MRE 0.8594
374 B2E 0.8591
375 B7H 0.8589
376 BSU 0.8589
377 Q9T 0.8586
378 TRU 0.8578
379 1UT 0.8576
380 MJW 0.8571
381 FT2 0.8570
382 MR6 0.8569
383 NYJ 0.8565
384 4P9 0.8564
385 6P3 0.8561
386 TYP 0.8560
387 5XM 0.8557
388 A26 0.8556
389 Q7U 0.8554
390 NE1 0.8553
391 PMP 0.8552
392 363 0.8550
393 QBP 0.8550
394 4FC 0.8549
395 KN1 0.8548
396 O53 0.8546
397 9Y8 0.8543
398 2AN 0.8537
399 B98 0.8533
400 52F 0.8533
401 BJ4 0.8522
402 BGC BGC 0.8513
403 KMY 0.8510
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2POG; Ligand: WST; Similar sites found with APoc: 7
This union binding pocket(no: 1) in the query (biounit: 2pog.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 5.64516
2 6LM1 D10 5.64516
3 5HCV 60R 33.0645
4 2A3I C0R 33.0645
5 6GGG EYN 33.4677
6 3RY9 1CA 41.5323
7 2Q1H AS4 43.5484
Pocket No.: 2; Query (leader) PDB : 2POG; Ligand: WST; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 2pog.bio1) has 59 residues
No: Leader PDB Ligand Sequence Similarity
1 6LM1 OCT 5.64516
2 6LM1 D10 5.64516
3 5HCV 60R 33.0645
4 5HCV 60R 33.0645
5 5HCV 60R 33.0645
6 2A3I C0R 33.0645
7 5L7G 6QE 33.4677
8 6GGG EYN 33.4677
9 3RY9 1CA 41.5323
10 2Q1H AS4 43.5484
11 1SR7 MOF 44.7581
12 1SR7 MOF 44.7581
APoc FAQ
Feedback