| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L065101
BDB065101
|
BDBM50646711
COc1cc2c(NC3CCN(C4CC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C26H35N5O2 449.599000 |
PUCHZOBUKOKFRK-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646711; PubChem:CID172220407
|
Local ready
Direct docking supported
|
|
E3L065102
BDB065102
|
BDBM50646712
COc1cc2c(NC3CCN(C4CCCCC4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C29H41N5O2 491.680000 |
BTRLPVFYRKCJIU-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646712; PubChem:CID177378127
|
Local ready
Direct docking supported
|
|
E3L065103
BDB065103
|
BDBM50646713
COc1cc2c(NC3CCN(Cc4ccccc4)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C30H37N5O2 499.659000 |
YQKILGCNXZPMRW-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646713; PubChem:CID177378128
|
Local ready
Direct docking supported
|
|
E3L065104
BDB065104
|
BDBM50646714
COc1cc2c(NCC3CCN(C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C25H35N5O2 437.588000 |
ZAGKOOCPARJINO-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646714; PubChem:CID177378129
|
Local ready
Direct docking supported
|
|
E3L065105
BDB065105
|
BDBM50646715
COc1cc2c(NC3CCN(C(C)=O)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C25H33N5O3 451.571000 |
AWBVFJAFNIXJGO-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646715; PubChem:CID177378130
|
Local ready
Direct docking supported
|
|
E3L065106
BDB065106
|
BDBM50646716
COc1cc2c(NC3CCN(C(=O)OC(C)(C)C)CC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C28H39N5O4 509.651000 |
XCOMPIJYIFQUPV-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646716; PubChem:CID177378131
|
Local ready
Direct docking supported
|
|
E3L065107
BDB065107
|
BDBM50646717
COc1cc2c(NC3CCNCC3)cc(C#N)nc2cc1OCCCN1CCCC1
|
C23H31N5O2 409.534000 |
PQCJXBYWJLJVAQ-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646717; PubChem:CID177378132
|
Local ready
Direct docking supported
|
|
E3L065108
BDB065108
|
BDBM50646718
COc1cc(F)c(-c2cc(Cn3cnc4c(N)ncnc43)c(N3CCC[C@](N)([C@H](O)CF)C3)cn2)cc1F
|
C25H27F3N8O2 528.539000 |
TWNVJXDHBHDUMQ-PXDATVDWSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50646718; PubChem:CID164519048
|
Local ready
Direct docking supported
|
|
E3L065109
BDB065109
|
BDBM50646817
CC(=O)N[C@H]1CC[C@H](c2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)CC1
|
C21H27ClN4O3S 450.992000 |
USDBEZRARXRGGK-WKILWMFISA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50646817
|
Local ready
Direct docking supported
|
|
E3L065110
BDB065110
|
Ajuganipponin A
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1
|
C31H42O11 590.666000 |
SJNMHXILDVKBPL-BEEMTZEWSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646872; PubChem:CID56665038
|
Local ready
Direct docking supported
|
|
E3L065111
BDB065111
|
Ajugamarin F4
CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
|
C29H42O9 534.646000 |
LJHYCABROUGORR-ZYWPFBEMSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646873; PubChem:CID102004689
|
Local ready
Direct docking supported
|
|
E3L065112
BDB065112
|
Ajuganipponin B
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1
|
C29H40O9 532.630000 |
CHIBTOSDROCERR-OEGSVNHNSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646874; PubChem:CID56668492
|
Local ready
Direct docking supported
|
|
E3L065113
BDB065113
|
BDBM50646875
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
|
C26H36O9 492.565000 |
OUIUGDMCTNZRGT-SOOYPWFXSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50646875
|
Local ready
Direct docking supported
|
|
E3L065114
BDB065114
|
Ajugarin I
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
|
C24H34O7 434.529000 |
RNYBNBANBCQZON-PGQNDPHJSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646876; PubChem:CID173866
|
Local ready
Direct docking supported
|
|
E3L065115
BDB065115
|
Ajugalide C
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
|
C24H34O8 450.528000 |
DSTKFVXVQRVYIH-VQSMGOMNSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646877; PubChem:CID12136679
|
Local ready
Direct docking supported
|
|
E3L065116
BDB065116
|
BDBM50646878
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@H]1[C@H](O)CC[C@]21CO1
|
C26H36O10 508.564000 |
FOHKIRFZNTVVEF-ZTPJMXGRSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50646878
|
Local ready
Direct docking supported
|
|
E3L065117
BDB065117
|
BDBM50646879
C/C=C(\C)C(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)C3=CC(=O)OC3)[C@H]1CCC[C@]21CO1
|
C27H38O8 490.593000 |
SDGXJVAQUZTADF-YUMWEXGASA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50646879
|
Local ready
Direct docking supported
|
|
E3L065118
BDB065118
|
BDBM50646880
C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@H](C)C[C@@H]2O
|
C25H36O7 448.556000 |
BCWKWAKZFLQUIH-WVMXSOEESA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50646880
|
Local ready
Direct docking supported
|
|
E3L065119
BDB065119
|
BDBM50646881
C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](O)CC[C@]21CO1)C1=CC(=O)OC1
|
C29H40O10 548.629000 |
STGFGTTVVRROIA-VZWFDLMPSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50646881
|
Local ready
Direct docking supported
|
|
E3L065120
BDB065120
|
Ajugamarin L2
C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2O
|
C25H36O6 432.557000 |
OPIBUIPAAPHGEN-DONKYKGPSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50646882; PubChem:CID14447803
|
Local ready
Direct docking supported
|