| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053821
BDB053821
|
Ki-20227
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1
|
C24H24N4O5S 480.546000 |
SHPFDGWALWEPGS-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2, Mitogen-activated protein kinase kinase kinase 1, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50355494; PubChem:CID9869779
|
Local ready
Direct docking supported
|
|
E3L053822
BDB053822
|
Masitinib
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1
|
C28H30N6OS 498.656000 |
WJEOLQLKVOPQFV-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Interleukin-1 receptor-associated kinase 1, Mitogen-activated protein kinase kinase kinase 1, Aurora kinase A, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Serine/threonine-protein kinase LATS1 |
BindingDB, PubChem
BindingDB:BDBM50355495; PubChem:CID10074640
|
Local ready
Direct docking supported
|
|
E3L053823
BDB053823
|
Kw-2449
O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1
|
C20H20N4O 332.407000 |
YYLKKYCXAOBSRM-JXMROGBWSA-N | O14965, O95835, P51617, Q13233, Q92630 | Serine/threonine-protein kinase LATS1, Aurora kinase A, Interleukin-1 receptor-associated kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50355496; PubChem:CID11427553
|
Local ready
Direct docking supported
|
|
E3L053824
BDB053824
|
Selumetinib
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21
|
C17H15BrClFN4O3 457.687000 |
CYOHGALHFOKKQC-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Mitogen-activated protein kinase kinase kinase 1, Aurora kinase A, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50355497; PubChem:CID10127622
|
Local ready
Direct docking supported
|
|
E3L053825
BDB053825
|
BDBM50355499
CN(C)CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CC1
|
C26H32N6O2 460.582000 |
GUBJNPWVIUFSTR-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Serine/threonine-protein kinase LATS1, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Mitogen-activated protein kinase kinase kinase 1, Interleukin-1 receptor-associated kinase 1, Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50355499; PubChem:CID11676971
|
Local ready
Direct docking supported
|
|
E3L053826
BDB053826
|
BDBM50355500
C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F
|
C27H28F3N5O2S 543.615000 |
ZHJGWYRLJUCMRT-QGZVFWFLSA-N | O14965, O95835, P51617, Q13233, Q92630 | Interleukin-1 receptor-associated kinase 1, Serine/threonine-protein kinase LATS1, Aurora kinase A, Mitogen-activated protein kinase kinase kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50355500; PubChem:CID15983966
|
Local ready
Direct docking supported
|
|
E3L053827
BDB053827
|
Ruxolitinib
N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1
|
C17H18N6 306.373000 |
HFNKQEVNSGCOJV-OAHLLOKOSA-N | O14965, O95835, P51617, Q13233, Q92630 | Mitogen-activated protein kinase kinase kinase 1, Aurora kinase A, Serine/threonine-protein kinase LATS1, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM50355501; PubChem:CID25126798
|
Local ready
Direct docking supported
|
|
E3L053828
BDB053828
|
BDBM50355504
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)NC5=CCC(F)C=C5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1
|
C34H36F2N4O6 634.680000 |
SEJGTFPOEJWEGG-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Mitogen-activated protein kinase kinase kinase 1, Serine/threonine-protein kinase LATS1, Interleukin-1 receptor-associated kinase 1, Dual specificity tyrosine-phosphorylation-regulated kinase 2, Aurora kinase A |
BindingDB, PubChem
BindingDB:BDBM50355504; PubChem:CID57399640
|
Local ready
Direct docking supported
|
|
E3L053829
BDB053829
|
BDBM50355505
CON(C)C(=O)Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
|
C28H31F3N4O4 544.574000 |
XEOJLCSVRLTGNZ-NGOKVRLYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355505; PubChem:CID57401397
|
Local ready
Direct docking supported
|
|
E3L053830
BDB053830
|
BDBM50355506
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ncco2)c2cccc(F)c12)C1CC1
|
C28H27F3N4O3 524.543000 |
QZXDATHVRTVPJZ-NGOKVRLYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355506; PubChem:CID53307876
|
Local ready
Direct docking supported
|
|
E3L053831
BDB053831
|
BDBM50355507
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccon2)c2cccc(F)c12)C1CC1
|
C28H27F3N4O3 524.543000 |
IYTSDTLEKPMRCI-PIKZIKFNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355507; PubChem:CID57400698
|
Local ready
Direct docking supported
|
|
E3L053832
BDB053832
|
BDBM50355508
Cc1cc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)no1
|
C29H29F3N4O3 538.570000 |
LONGBUKARLUIMU-MNNSJKJDSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355508; PubChem:CID57392014
|
Local ready
Direct docking supported
|
|
E3L053833
BDB053833
|
BDBM50355509
Cc1noc(Cn2cc(CN(C(=O)[C@H]3CNCC[C@]3(O)c3ccc(F)c(F)c3)C3CC3)c3c(F)cccc32)n1
|
C28H28F3N5O3 539.558000 |
UJRWZLOYJFZKKG-NGOKVRLYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355509; PubChem:CID53307877
|
Local ready
Direct docking supported
|
|
E3L053834
BDB053834
|
BDBM50355510
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cnoc2)c2cccc(F)c12)C1CC1
|
C28H27F3N4O3 524.543000 |
GSTOXAXQXFXCNT-PIKZIKFNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355510; PubChem:CID57390223
|
Local ready
Direct docking supported
|
|
E3L053835
BDB053835
|
BDBM50355511
Cc1noc(C)c1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
|
C30H31F3N4O3 552.597000 |
MAUZJOGWTCRKSO-DJUQAAIZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355511; PubChem:CID57397298
|
Local ready
Direct docking supported
|
|
E3L053836
BDB053836
|
BDBM50355512
Cn1ncnc1Cn1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c2c(F)cccc21
|
C28H29F3N6O2 538.574000 |
VAJPKQSBDSQSPA-NGOKVRLYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355512; PubChem:CID57397299
|
Local ready
Direct docking supported
|
|
E3L053837
BDB053837
|
BDBM50355513
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2)c2cccc(F)c12)C1CC1
|
C31H30F3N3O2 533.594000 |
JPVGYGPMNFNVTR-XJFCNFDWSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355513; PubChem:CID57393727
|
Local ready
Direct docking supported
|
|
E3L053838
BDB053838
|
BDBM50355514
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccccc2OC(F)F)c2cccc(F)c12)C1CC1
|
C32H30F5N3O3 599.600000 |
IKMISGUCMXQLNN-HEIROHQZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355514; PubChem:CID57398983
|
Local ready
Direct docking supported
|
|
E3L053839
BDB053839
|
BDBM50355515
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2cccc(OC(F)F)c2)c2cccc(F)c12)C1CC1
|
C32H30F5N3O3 599.600000 |
SDWQCOVERLZWAC-QNLPTKCRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355515; PubChem:CID57395454
|
Local ready
Direct docking supported
|
|
E3L053840
BDB053840
|
BDBM50355516
O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cn(Cc2ccc(OC(F)F)cc2)c2cccc(F)c12)C1CC1
|
C32H30F5N3O3 599.600000 |
XHUFNAKJPMHBAE-QNLPTKCRSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50355516; PubChem:CID57393728
|
Local ready
Direct docking supported
|