| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L050041
BDB050041
|
BDBM50255794
CCOC(=O)c1ccc(CCc2nc3cccc4c3n2CCNC4=O)cc1
|
C21H21N3O3 363.417000 |
KQDWABVCWKXSHQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255794; PubChem:CID20779947
|
Local ready
Direct docking supported
|
|
E3L050042
BDB050042
|
BDBM50255795
CN(Cc1ccccc1)Cc1nc2cccc3c2n1CCNC3=O
|
C19H20N4O 320.396000 |
YIVDMZRTALDUMH-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255795; PubChem:CID10267996
|
Local ready
Direct docking supported
|
|
E3L050043
BDB050043
|
BDBM50255796
O=C1NCCn2c(CN3CCCCC3)cc3cccc1c32
|
C17H21N3O 283.375000 |
SNFSUXQPFNJBTC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50255796; PubChem:CID44571256
|
Local ready
Direct docking supported
|
|
E3L050044
BDB050044
|
BDBM50256064
COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1
|
C25H28N2O6 452.507000 |
JTBSHNBPENRZHH-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50256064; PubChem:CID44571467
|
Local ready
Direct docking supported
|
|
E3L050045
BDB050045
|
BDBM50256065
COc1ccc(OC(=O)N(CCCCCCc2nc(-c3ccc(C)cc3)oc2C)CC(=O)O)cc1
|
C27H32N2O6 480.561000 |
FVEHPNUUVUGNOQ-UHFFFAOYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50256065; PubChem:CID44571468
|
Local ready
Direct docking supported
|
|
E3L050046
BDB050046
|
BDBM50256106
Cc1ccc(-c2nc(CCCCO/N=C(\CCC(=O)O)c3ccccc3)c(C)o2)cc1
|
C25H28N2O4 420.509000 |
JPMQKHBVHHYHGO-SLEBQGDGSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50256106; PubChem:CID44571517
|
Local ready
Direct docking supported
|
|
E3L050047
BDB050047
|
BDBM50256107
Cc1ccc(-c2nc(CCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
|
C26H30N2O4 434.536000 |
JCVHOVLJKALOTA-COOPMVRXSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50256107; PubChem:CID44571518
|
Local ready
Direct docking supported
|
|
E3L050048
BDB050048
|
BDBM50256108
Cc1ccc(-c2nc(CCCCCCO/N=C(/CCC(=O)O)c3ccccc3)c(C)o2)cc1
|
C27H32N2O4 448.563000 |
HZYBYFSJVXEDOK-GNVQSUKOSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM50256108; PubChem:CID44571519
|
Local ready
Direct docking supported
|
|
E3L050049
BDB050049
|
BDBM50256109
Cc1ccc(-c2nc(COc3ccc(C[C@H]4CO[C@@](C)(C(=O)O)OC4)cc3)c(C)o2)cc1
|
C25H27NO6 437.492000 |
WUKYFNNLDRLESQ-KJDSRRNHSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB
BindingDB:BDBM50256109
|
Local ready
Direct docking supported
|
|
E3L050050
BDB050050
|
BDBM50256260
CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@@H](NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)C2CCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](C)CN[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSC3
|
C76H105N19O19S3 1684.991000 |
NWSILYZBKZBZOH-SOPRAFLKSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50256260
|
Local ready
Direct docking supported
|
|
E3L050051
BDB050051
|
BDBM50256261
CC(=O)N[C@H]1CSCc2cc3cc(c2)CSC[C@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CSC3)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC1=O
|
C117H160N32O28S3 2558.964000 |
OHOYFNPMBCNOTR-QFZQKJJLSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50256261
|
Local ready
Direct docking supported
|
|
E3L050052
BDB050052
|
BDBM50256262
CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CSCc3cc(cc(c3)CSC[C@@H](C(=O)N[C@@H](C)C(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](CCCNC(=N)N)C(=O)O)NC1=O)CSC[C@H](NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCNC(=N)N)C(=O)N2
|
C114H161N29O28S3 2481.918000 |
CUGMKURPXUMGSV-PHOGTTDVSA-N | P00748 | Coagulation factor XII |
BindingDB
BindingDB:BDBM50256262
|
Local ready
Direct docking supported
|
|
E3L050053
BDB050053
|
BDBM50256397
Cn1cc(-c2cc(S(C)(=O)=O)ccc2Oc2ccc(F)cc2F)c2cc[nH]c(=O)c21
|
C21H16F2N2O4S 430.432000 |
JGGBFOUTSJEGRT-UHFFFAOYSA-N | O15164 | Transcription intermediary factor 1-alpha |
BindingDB, PubChem
BindingDB:BDBM50256397; PubChem:CID78319129
|
Local ready
Direct docking supported
|
|
E3L050054
BDB050054
|
BDBM50256478
COc1cc(N2CCC(N3CCN(S(C)(=O)=O)CC3)CC2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
|
C41H41F2N9O4S 793.901000 |
HMXWMMRCKSDFCV-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50256478; PubChem:CID25124150
|
Local ready
Direct docking supported
|
|
E3L050055
BDB050055
|
BDBM50256479
CCc1cc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
|
C43H45F2N9O4S 821.955000 |
SKFDSQFYKXYVPS-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50256479
|
Local ready
Direct docking supported
|
|
E3L050056
BDB050056
|
BDBM50256480
CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1
|
C44H47F2N9O5S 851.981000 |
MOSKATHMXWSZTQ-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB
BindingDB:BDBM50256480
|
Local ready
Direct docking supported
|
|
E3L050057
BDB050057
|
BDBM50258287
FC(F)(F)c1cccc(-c2nnc3ccc(NC4CCNCC4)nn23)c1
|
C17H17F3N6 362.359000 |
SENFEQVLOFSJFU-UHFFFAOYSA-N | O14965 | Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50258287; PubChem:CID44219632
|
Local ready
Direct docking supported
|
|
E3L050058
BDB050058
|
3-(1H-indol-5-yl)-6-methoxyimidazo[1,2-b]pyridazine
COc1ccc2ncc(-c3ccc4[nH]ccc4c3)n2n1
|
C15H12N4O 264.288000 |
HTNKXRHQVGPWRO-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259319; PubChem:CID137651314
|
Local ready
Direct docking supported
|
|
E3L050059
BDB050059
|
3-(6-Fluoroimidazo[1,2-b]pyridazin-3-yl)benzaldehyde
O=Cc1cccc(-c2cnc3ccc(F)nn23)c1
|
C13H8FN3O 241.225000 |
WSIMQBVAVXJVGA-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259326; PubChem:CID137646673
|
Local ready
Direct docking supported
|
|
E3L050060
BDB050060
|
BDBM50259328
COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
|
C14H10F3N3O 293.248000 |
UIQXQUINYXMORH-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50259328; PubChem:CID137661355
|
Local ready
Direct docking supported
|