| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L045881
BDB045881
|
BDBM50106325
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(C2=CCC(C(=O)O)CC2)c2ccccn12
|
C22H16ClF3N2O3 448.828000 |
PVQJAHJILZAYMT-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106325; PubChem:CID117964960
|
Local ready
Direct docking supported
|
|
E3L045882
BDB045882
|
BDBM50106326
O=C(c1c(Cl)cccc1C(F)(F)F)c1nc(N2CCC(C(=O)O)CC2)c2ccccn12
|
C21H17ClF3N3O3 451.832000 |
GMKDGMOOAQPPOB-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106326; PubChem:CID117953851
|
Local ready
Direct docking supported
|
|
E3L045883
BDB045883
|
BDBM50106494
Oc1c(N=CCN2CCOCC2)c(Cl)c(O)c2ncccc12
|
C15H16ClN3O3 321.764000 |
QPIYLJBIUAHGPU-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50106494; PubChem:CID136110902
|
Local ready
Direct docking supported
|
|
E3L045884
BDB045884
|
BDBM50106497
Oc1c(Cl)c(N=CCN2CCOCC2)c(O)c2ncccc12
|
C15H16ClN3O3 321.764000 |
DWRQCWWWWDTWHB-UHFFFAOYSA-N | O96028, Q96L73, Q9BZ95 | Histone-lysine N-methyltransferase NSD2, Histone-lysine N-methyltransferase, H3 lysine-36 specific, Histone-lysine N-methyltransferase NSD3 |
BindingDB, PubChem
BindingDB:BDBM50106497; PubChem:CID136110904
|
Local ready
Direct docking supported
|
|
E3L045885
BDB045885
|
BDBM50106499
Oc1c(Cl)c(N=CCc2c[nH]c3ccccc23)c(O)c2ncccc12
|
C19H14ClN3O2 351.793000 |
YDQFQLGMQJNASR-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50106499; PubChem:CID136110906
|
Local ready
Direct docking supported
|
|
E3L045886
BDB045886
|
6-Chloro-7-(indan-1-ylamino)-quinoline-5,8-dione
O=C1C(Cl)=C(NC2CCc3ccccc32)C(=O)c2ncccc21
|
C18H13ClN2O2 324.767000 |
QNVSFGNOGHOYKE-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50106505; PubChem:CID5461522
|
Local ready
Direct docking supported
|
|
E3L045887
BDB045887
|
BDBM50106623
CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4ccccc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
|
C75H80ClFN11O10S+ 1382.050000 |
UWFXBLOCRMTTTR-GTHGGJTNSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106623
|
Local ready
Direct docking supported
|
|
E3L045888
BDB045888
|
BDBM50106624
CN(C)c1ccc2c(c1)OC1=CC(=[N+](C)C)C=CC1C2c1ccc(C(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCCCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)cc1C(=O)O
|
C104H148ClFN37O15S+ 2243.090000 |
LWVULLNCBHWMOG-VTRXMQFQSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106624
|
Local ready
Direct docking supported
|
|
E3L045889
BDB045889
|
BDBM50106625
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C115H162ClFN41O19S3+ 2573.481000 |
PUPTXCZKZNDECK-ZDCMHULVSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106625
|
Local ready
Direct docking supported
|
|
E3L045890
BDB045890
|
BDBM50106626
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C115H162ClFN41O19S3+ 2573.481000 |
PUPTXCZKZNDECK-QTKBVYGSSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106626
|
Local ready
Direct docking supported
|
|
E3L045891
BDB045891
|
BDBM50106627
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)CCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C115H162ClFN41O19S3+ 2573.481000 |
PUPTXCZKZNDECK-RSSQFEJJSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106627
|
Local ready
Direct docking supported
|
|
E3L045892
BDB045892
|
BDBM50106628
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C130H174ClFN35O21S3+ 2713.698000 |
NMCLTHGFKTYNRG-RCDFXLKPSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106628
|
Local ready
Direct docking supported
|
|
E3L045893
BDB045893
|
BDBM50106629
CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(CCCC(=O)NCCCC[C@@H](NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)[C@H](Cc2ccc(C(=O)c3ccccc3)cc2)NC(=O)CCCNC(=O)[C@]2(Cc3cccc(Nc4nccs4)n3)CC[C@@H](Oc3cccc(Cl)c3F)CC2)C(N)=O)c2cc(S(=O)(=O)O)ccc21
|
C130H174ClFN35O21S3+ 2713.698000 |
NMCLTHGFKTYNRG-KGSVLNJBSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106629
|
Local ready
Direct docking supported
|
|
E3L045894
BDB045894
|
BDBM50106630
CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCNC(=O)[C@@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
|
C69H77ClFN12O11S+ 1336.966000 |
CDWKMYVLKUNTKV-QXUUHLILSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106630
|
Local ready
Direct docking supported
|
|
E3L045895
BDB045895
|
BDBM50106631
CN(C)c1ccc2c(-c3ccc(C(=O)NCCCC[C@H](NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)[C@H](Cc4ccc(N=[N+]=[N-])cc4)NC(=O)CCCNC(=O)[C@]4(Cc5cccc(Nc6nccs6)n5)CC[C@@H](Oc5cccc(Cl)c5F)CC4)C(N)=O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1
|
C75H78ClFN17O10S+ 1464.076000 |
VAODJRFNNYWTNF-GTHGGJTNSA-O | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50106631
|
Local ready
Direct docking supported
|
|
E3L045896
BDB045896
|
BDBM50106959
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](C(=O)O)N(C)C)cc1
|
C23H26N2O4 394.471000 |
ZIACYBMFSHANKX-NRFANRHFSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106959; PubChem:CID44335992
|
Local ready
Direct docking supported
|
|
E3L045897
BDB045897
|
Unii-W6E59kdd9D
CCCN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
|
C24H28N2O4 408.498000 |
RDGUFKZGMLPVHL-QFIPXVFZSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106960; PubChem:CID9822722
|
Local ready
Direct docking supported
|
|
E3L045898
BDB045898
|
BDBM50106961
CC(=O)N[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
|
C23H24N2O5 408.454000 |
ZFMJLCXLVNCIPH-NRFANRHFSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106961; PubChem:CID44336013
|
Local ready
Direct docking supported
|
|
E3L045899
BDB045899
|
BDBM50106962
CN[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)O
|
C22H24N2O4 380.444000 |
KHUBFFUIONROOT-FQEVSTJZSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106962; PubChem:CID44336048
|
Local ready
Direct docking supported
|
|
E3L045900
BDB045900
|
BDBM50106963
Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1
|
C22H24N2O6S 444.509000 |
DFSWOTWJGYLTOW-FQEVSTJZSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50106963; PubChem:CID44335916
|
Local ready
Direct docking supported
|