| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L062321
BDB062321
|
BDBM50597766
CC1(C)C=Cc2cc3c(cc2O1)C[C@H](c1ccc(O)cc1)CC3=O
|
C21H20O3 320.388000 |
DUXQUSZJARNVHB-HNNXBMFYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50597766; PubChem:CID168289581
|
Local ready
Direct docking supported
|
|
E3L062322
BDB062322
|
BDBM50597767
C=C(C)C1Cc2cc3c(cc2C1)C(=O)C[C@@H](c1ccc(O)c(O)c1)C3
|
C22H22O3 334.415000 |
FZHIDDAEMKDZBD-JRZJBTRGSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM50597767; PubChem:CID168291517
|
Local ready
Direct docking supported
|
|
E3L062323
BDB062323
|
BDBM50597849
COc1cc(OC)c2c(=O)[nH]c(-c3ccc(OCCOc4ccccc4C(N)=O)cc3)nc2c1
|
C25H23N3O6 461.474000 |
NQBBGPWFKFVWGM-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50597849; PubChem:CID168296231
|
Local ready
Direct docking supported
|
|
E3L062324
BDB062324
|
BDBM50597850
CCOC(=O)Nc1nc2ccc(-c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)cc2[nH]1
|
C25H20FN5O3 457.465000 |
DCSUGHIXMFUMOQ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB
BindingDB:BDBM50597850
|
Local ready
Direct docking supported
|
|
E3L062325
BDB062325
|
Lunresertib
Cc1cc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2nc1C
|
C18H20N4O2 324.384000 |
ARBRHWRTXPWZGN-UHFFFAOYSA-N | Q92793 | CREB-binding protein |
BindingDB, PubChem
BindingDB:BDBM50598851; PubChem:CID156869388
|
Local ready
Direct docking supported
|
|
E3L062326
BDB062326
|
BDBM50598857
O=C(CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCOc1ccc(NC(=O)c2ccc(CN(C(=O)c3ccc4c(c3)OCC(=O)N4)C3CC3)cc2)nc1
|
C43H40N8O10 828.839000 |
OBZWKPGPTCBYOS-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB
BindingDB:BDBM50598857
|
Local ready
Direct docking supported
|
|
E3L062327
BDB062327
|
MS159 Negative Control 1
CN1C(=O)CCC(N2C(=O)c3cccc(NCC(=O)NCCCOc4ccc(NC(=O)c5ccc(CN(C(=O)c6ccc7c(c6)OCC(=O)N7)C6CC6)cc5)nc4)c3C2=O)C1=O
|
C44H42N8O10 842.866000 |
KIWZYPNBTSXEET-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50598858; PubChem:CID164946937
|
Local ready
Direct docking supported
|
|
E3L062328
BDB062328
|
BDBM50598859
O=C1COc2cc(C(=O)N(Cc3ccc(C(=O)Nc4ccncn4)cc3)C3CC3)ccc2N1
|
C24H21N5O4 443.463000 |
KOZGEDUWAQFVAV-UHFFFAOYSA-N | O96028 | Histone-lysine N-methyltransferase NSD2 |
BindingDB, PubChem
BindingDB:BDBM50598859; PubChem:CID146676966
|
Local ready
Direct docking supported
|
|
E3L062329
BDB062329
|
Renin inhibitor-1
COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
|
C22H30N4O4 414.506000 |
NIPWZZBPFRFZBX-HXUWFJFHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598954; PubChem:CID59494220
|
Local ready
Direct docking supported
|
|
E3L062330
BDB062330
|
BDBM50598955
COCCCn1nc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
|
C20H28N4O3 372.469000 |
PJEKYSDBNIJZII-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598955; PubChem:CID25124582
|
Local ready
Direct docking supported
|
|
E3L062331
BDB062331
|
BDBM50598956
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ncccc21
|
C20H28N4O3 372.469000 |
WFDUZHSVPNCEPO-GOSISDBHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598956; PubChem:CID59494444
|
Local ready
Direct docking supported
|
|
E3L062332
BDB062332
|
BDBM50598957
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cnccc21
|
C20H28N4O3 372.469000 |
WTPQWYOTUUWXSJ-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598957; PubChem:CID168289703
|
Local ready
Direct docking supported
|
|
E3L062333
BDB062333
|
BDBM50598958
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccncc21
|
C20H28N4O3 372.469000 |
GRGXVMRMBUDZSR-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598958; PubChem:CID168271664
|
Local ready
Direct docking supported
|
|
E3L062334
BDB062334
|
BDBM50598959
COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
|
C20H28N4O3 372.469000 |
AYCFHBROWDHEFM-GOSISDBHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598959; PubChem:CID59494614
|
Local ready
Direct docking supported
|
|
E3L062335
BDB062335
|
BDBM50598960
COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
|
C21H29N5O4 415.494000 |
AAWDDTXQRGJVFI-GOSISDBHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598960; PubChem:CID59494811
|
Local ready
Direct docking supported
|
|
E3L062336
BDB062336
|
BDBM50598961
COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccc(C)nc21
|
C22H31N5O4 429.521000 |
LCYVCWZTHVYHSH-LJQANCHMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598961; PubChem:CID168291230
|
Local ready
Direct docking supported
|
|
E3L062337
BDB062337
|
BDBM50598962
COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)ccnc21
|
C22H31N5O4 429.521000 |
OBKFMVACPRLCKD-GOSISDBHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598962; PubChem:CID59494396
|
Local ready
Direct docking supported
|
|
E3L062338
BDB062338
|
BDBM50598963
COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
|
C22H31N5O4 429.521000 |
LKUGETCFXYSPQB-DNVCBOLYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598963; PubChem:CID68308668
|
Local ready
Direct docking supported
|
|
E3L062339
BDB062339
|
BDBM50598964
COC(=O)NCCCn1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2cccnc21
|
C22H31N5O4 429.521000 |
LKUGETCFXYSPQB-HNAYVOBHSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598964; PubChem:CID89939608
|
Local ready
Direct docking supported
|
|
E3L062340
BDB062340
|
BDBM50598965
COC(=O)NCCCn1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)c2nccnc21
|
C21H30N6O4 430.509000 |
UMHNECZGRKOOCF-RHSMWYFYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50598965; PubChem:CID118313714
|
Local ready
Direct docking supported
|