| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053181
BDB053181
|
BDBM50340417
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCCC(C)(C)C(=O)O)c1
|
C42H54Cl2N2O7 769.807000 |
NASKVDWGYKOGBO-XDSPJLLDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340417
|
Local ready
Direct docking supported
|
|
E3L053182
BDB053182
|
BDBM50340418
CCC(CC)(CCOc1cc(CCCOC)cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)c1)C(=O)O
|
C43H56Cl2N2O7 783.834000 |
CGMNUBKHKAKYOW-AARKOHAPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340418
|
Local ready
Direct docking supported
|
|
E3L053183
BDB053183
|
BDBM50340419
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCCC2(C(=O)O)CCCC2)c1
|
C43H54Cl2N2O7 781.818000 |
ZDTOKBCZSLOGNR-AARKOHAPSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340419
|
Local ready
Direct docking supported
|
|
E3L053184
BDB053184
|
BDBM50340420
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC[C@](C)(OC)C(=O)O)c1
|
C41H52Cl2N2O8 771.779000 |
QAIDCNOXZMESAW-JMUKJWEXSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340420
|
Local ready
Direct docking supported
|
|
E3L053185
BDB053185
|
BDBM50340421
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OC[C@H]2C[C@@H]2C(=O)NS(C)(=O)=O)c1
|
C41H51Cl2N3O8S 816.845000 |
GVPWTNYUPQDJAS-QYSAAILDSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340421
|
Local ready
Direct docking supported
|
|
E3L053186
BDB053186
|
BDBM50340422
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@@H]2c2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)C2CC2)cc(OCC2(Cc3nnn[nH]3)CC2)c1
|
C41H50Cl2N6O5 777.794000 |
UQAYVLAYSNHNRH-GPOMZPHUSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM50340422
|
Local ready
Direct docking supported
|
|
E3L053187
BDB053187
|
Dutasteride
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
|
C27H30F6N2O2 528.537000 |
JWJOTENAMICLJG-QWBYCMEYSA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM50340481; PubChem:CID6918296
|
Local ready
Direct docking supported
|
|
E3L053188
BDB053188
|
2-(2,4-Dihydroxyphenyl)-8-hydroxy-1,4-naphthoquinone
O=C1C(c2ccc(O)cc2O)=CC(=O)c2c(O)cccc21
|
C16H10O5 282.251000 |
BNSSOWPUOMTPDX-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50340955; PubChem:CID54582429
|
Local ready
Direct docking supported
|
|
E3L053189
BDB053189
|
BDBM50340956
O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c(O)ccc(O)c21
|
C16H10O7 314.249000 |
WRQMLTKQXMRUIN-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50340956; PubChem:CID54580416
|
Local ready
Direct docking supported
|
|
E3L053190
BDB053190
|
8-Nitro-2-(2,3,4-trihydroxyphenyl)naphthalene-1,4-dione
O=C1C=C(c2ccc(O)c(O)c2O)C(=O)c2c1cccc2[N+](=O)[O-]
|
C16H9NO7 327.248000 |
RUSAERZRWGPBBY-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50340957; PubChem:CID54585332
|
Local ready
Direct docking supported
|
|
E3L053191
BDB053191
|
BDBM50341143
Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OCC(=O)O)c2)cc1
|
C22H20N2O4 376.412000 |
LXXMCXSSRNPVRZ-HWKANZROSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50341143; PubChem:CID54584979
|
Local ready
Direct docking supported
|
|
E3L053192
BDB053192
|
BDBM50341144
Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OCC(=O)O)c2)cc1
|
C26H22N2O4 426.472000 |
NROGDGHZDALZRE-FNORWQNLSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50341144; PubChem:CID54581038
|
Local ready
Direct docking supported
|
|
E3L053193
BDB053193
|
BDBM50341145
Cc1ccc(C(=O)c2nccn2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C24H24N2O4 404.466000 |
OSZFOSPLHYUIJD-FNORWQNLSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50341145; PubChem:CID54585935
|
Local ready
Direct docking supported
|
|
E3L053194
BDB053194
|
BDBM50341146
Cc1ccc(C(=O)c2nc(C)c(C)n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C26H28N2O4 432.520000 |
OLURKACQOUCJMH-VQHVLOKHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50341146; PubChem:CID54586906
|
Local ready
Direct docking supported
|
|
E3L053195
BDB053195
|
BDBM50341147
Cc1ccc(C(=O)c2nc3c(n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)CCCC3)cc1
|
C28H30N2O4 458.558000 |
JRGBCBYJNSFBBY-VQHVLOKHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50341147; PubChem:CID54586907
|
Local ready
Direct docking supported
|
|
E3L053196
BDB053196
|
BDBM50341148
Cc1ccc(C(=O)c2nc3ccccc3n2C/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C28H26N2O4 454.526000 |
KMHNYIMVDBRUQH-VQHVLOKHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50341148; PubChem:CID54585936
|
Local ready
Direct docking supported
|
|
E3L053197
BDB053197
|
BDBM50341149
Cc1ccc(C(=O)c2nc3ccccc3n2/C=C/c2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C27H24N2O4 440.499000 |
KIOTXDQBVLNGIE-FOCLMDBBSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50341149; PubChem:CID53240432
|
Local ready
Direct docking supported
|
|
E3L053198
BDB053198
|
BDBM50341150
Cc1ccc(C(=O)c2nc3ccccc3n2Cc2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C26H24N2O4 428.488000 |
ONJDXLUPSLUGAQ-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50341150; PubChem:CID54583023
|
Local ready
Direct docking supported
|
|
E3L053199
BDB053199
|
BDBM50341151
Cc1ccc(C(=O)c2nc3ccccc3n2-c2cccc(OC(C)(C)C(=O)O)c2)cc1
|
C25H22N2O4 414.461000 |
IAPSBVDAXGRSQS-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50341151; PubChem:CID54584032
|
Local ready
Direct docking supported
|
|
E3L053200
BDB053200
|
BDBM50341209
Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1
|
C24H15F3N4O 432.405000 |
GUXXEUUYCAYESJ-UHFFFAOYSA-N | Q9BVC4 | Target of rapamycin complex subunit LST8 |
BindingDB, PubChem
BindingDB:BDBM50341209; PubChem:CID51358113
|
Local ready
Direct docking supported
|