| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000081
BDB000081
|
BDBM7006
CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCCCCCC(=O)N2CC[C@H]3CC[C@@H](c4nc5c(-c6ccccc6)cccc5[nH]4)N3C(=O)[C@@H](NC(=O)[C@H](C)NC)C2)CC[C@H]2CC[C@@H](c3nc4c(-c5ccccc5)cccc4[nH]3)N2C1=O
|
C64H82N12O6 1115.438000 |
UVNKFINNYRAWNE-XAZFDRPSSA-N | Q13489 | Baculoviral IAP repeat-containing protein 3 |
BindingDB
BindingDB:BDBM7006
|
Local ready
Direct docking supported
|
|
E3L000082
BDB000082
|
BDBM7009
CC1(N2C(=O)c3cccc(Nc4cccc(COc5ccccc5)c4)c3C2=O)CCC(=O)NC1=O
|
C27H23N3O5 469.497000 |
CTENSBJSDDGNNW-UHFFFAOYSA-N | O95365 | Zinc finger and BTB domain-containing protein 7A |
BindingDB, PubChem
BindingDB:BDBM7009; PubChem:CID171554293
|
Local ready
Direct docking supported
|
|
E3L000083
BDB000083
|
BDBM7392
O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
|
C16H10N2O2 262.268000 |
CRDNMYFJWFXOCH-YPKPFQOOSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM7392
|
Local ready
Direct docking supported
|
|
E3L000084
BDB000084
|
BDBM7401
O=Nc1c(C2C(=O)Nc3cc(Br)ccc32)[nH]c2ccccc12
|
C16H10BrN3O2 356.179000 |
OLOJSTRISMGUEK-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM7401; PubChem:CID91895618
|
Local ready
Direct docking supported
|
|
E3L000085
BDB000085
|
BDBM7402
CC(=O)ON=C1C(=C2C(=O)Nc3cc(Br)ccc32)Nc2ccccc21
|
C18H12BrN3O3 398.216000 |
MENDIXKFTXYTHJ-UHFFFAOYSA-N | P35869 | Aryl hydrocarbon receptor |
BindingDB
BindingDB:BDBM7402
|
Local ready
Direct docking supported
|
|
E3L000086
BDB000086
|
Elbfluorene
CC(=O)c1cnc2oc3ccc(O)cc3c2c1-c1ccccc1
|
C19H13NO3 303.317000 |
RTDFHOPDAYJLII-UHFFFAOYSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM7451; PubChem:CID403993
|
Local ready
Direct docking supported
|
|
E3L000087
BDB000087
|
Apigenin
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
C15H10O5 270.240000 |
KZNIFHPLKGYRTM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM7458; PubChem:CID5280443
|
Local ready
Direct docking supported
|
|
E3L000088
BDB000088
|
Luteolin
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
|
C15H10O6 286.239000 |
IQPNAANSBPBGFQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM7459; PubChem:CID5280445
|
Local ready
Direct docking supported
|
|
E3L000089
BDB000089
|
Quercetin
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
|
C15H10O7 302.238000 |
REFJWTPEDVJJIY-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM7460; PubChem:CID5280343
|
Local ready
Direct docking supported
|
|
E3L000090
BDB000090
|
Chrysin
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
|
C15H10O4 254.241000 |
RTIXKCRFFJGDFG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM7461; PubChem:CID5281607
|
Local ready
Direct docking supported
|
|
E3L000091
BDB000091
|
Kaempferol
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
C15H10O6 286.239000 |
IYRMWMYZSQPJKC-UHFFFAOYSA-N | P35869, P37231, P98170, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha, E3 ubiquitin-protein ligase XIAP, Aryl hydrocarbon receptor |
BindingDB, PubChem
BindingDB:BDBM7462; PubChem:CID5280863
|
Local ready
Direct docking supported
|
|
E3L000092
BDB000092
|
1H-Pyrazolo[3,4-b]quinoxalin-3-amine
Nc1n[nH]c2nc3ccccc3nc12
|
C9H7N5 185.190000 |
DWHVZCLBMTZRQM-UHFFFAOYSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM7534; PubChem:CID438981
|
Local ready
Direct docking supported
|
|
E3L000093
BDB000093
|
Succinimide
O=C1CCC(=O)N1
|
C4H5NO2 99.089000 |
KZNICNPSHKQLFF-UHFFFAOYSA-N | Q96SW2 | Protein cereblon |
BindingDB, PubChem
BindingDB:BDBM7814; PubChem:CID11439
|
Local ready
Direct docking supported
|
|
E3L000094
BDB000094
|
Rivaroxaban
O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1
|
C19H18ClN3O5S 435.889000 |
KGFYHTZWPPHNLQ-AWEZNQCLSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM7840; PubChem:CID9875401
|
Local ready
Direct docking supported
|
|
E3L000095
BDB000095
|
BDBM8066
Cc1nc(C)c(-c2ccnc(Nc3ccc(N(C)C)cc3)n2)s1
|
C17H19N5S 325.441000 |
FGGSNQOBRJVAKL-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM8066; PubChem:CID447962
|
Local ready
Direct docking supported
|
|
E3L000096
BDB000096
|
(2R,4S)-Ketoconazole
CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
|
C26H28Cl2N4O4 531.440000 |
XMAYWYJOQHXEEK-OZXSUGGESA-N | Q14145 | Kelch-like ECH-associated protein 1 |
BindingDB, PubChem
BindingDB:BDBM8610; PubChem:CID456201
|
Local ready
Direct docking supported
|
|
E3L000097
BDB000097
|
Tacrine
Nc1c2c(nc3ccccc13)CCCC2
|
C13H14N2 198.269000 |
YLJREFDVOIBQDA-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM8961; PubChem:CID1935
|
Local ready
Direct docking supported
|
|
E3L000098
BDB000098
|
1-Methylisatin
CN1C(=O)C(=O)c2ccccc21
|
C9H7NO2 161.160000 |
VCYBVWFTGAZHGH-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM10304; PubChem:CID16358
|
Local ready
Direct docking supported
|
|
E3L000099
BDB000099
|
Isatin
O=C1Nc2ccccc2C1=O
|
C8H5NO2 147.133000 |
JXDYKVIHCLTXOP-UHFFFAOYSA-N | P00748 | Coagulation factor XII |
BindingDB, PubChem
BindingDB:BDBM11022; PubChem:CID7054
|
Local ready
Direct docking supported
|
|
E3L000100
BDB000100
|
Niclosamide
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
|
C13H8Cl2N2O4 327.123000 |
RJMUSRYZPJIFPJ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM11242; PubChem:CID4477
|
Local ready
Direct docking supported
|