| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L054781
BDB054781
|
BDBM50387275
COCCCOc1ccccc1C1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1
|
C29H50N4O5 534.742000 |
QPWJPASOXZROBN-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387275; PubChem:CID70682025
|
Local ready
Direct docking supported
|
|
E3L054782
BDB054782
|
BDBM50387276
COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C28H47N5O6 549.713000 |
FOAHAYKWNMPVJI-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387276; PubChem:CID70688397
|
Local ready
Direct docking supported
|
|
E3L054783
BDB054783
|
BDBM50387277
COCCCOc1cccc(N2CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)CC2=O)c1
|
C28H47N5O6 549.713000 |
HZICEIKIQJZJHS-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387277; PubChem:CID70686280
|
Local ready
Direct docking supported
|
|
E3L054784
BDB054784
|
BDBM50387278
COCCCOc1ccccc1N1CCN(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)(C)C1=O
|
C30H51N5O6 577.767000 |
VQDNVZMEUJZUNX-UHFFFAOYSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387278; PubChem:CID70686282
|
Local ready
Direct docking supported
|
|
E3L054785
BDB054785
|
BDBM50387279
COCCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C29H49N5O6 563.740000 |
SEWMEJJMYJQHTM-FUDKSRODSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387279; PubChem:CID66645815
|
Local ready
Direct docking supported
|
|
E3L054786
BDB054786
|
BDBM50387280
COCOc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C28H47N5O6 549.713000 |
IVUDLYCHNURAOH-ONTIZHBOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387280; PubChem:CID66645361
|
Local ready
Direct docking supported
|
|
E3L054787
BDB054787
|
BDBM50387281
COc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C27H45N5O5 519.687000 |
RADUCZWEACKWJL-ZJOUEHCJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387281; PubChem:CID66645833
|
Local ready
Direct docking supported
|
|
E3L054788
BDB054788
|
BDBM50387282
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H43N5O4 489.661000 |
WFXXDRKVTKVZCW-ACRUOGEOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387282; PubChem:CID66645472
|
Local ready
Direct docking supported
|
|
E3L054789
BDB054789
|
BDBM50387283
CC(C)[C@H](C[C@H](O)[C@@H](N)CN1CC(=O)N(c2ccccc2F)CC1(C)C)C(=O)NCC(C)(C)C(N)=O
|
C26H42FN5O4 507.651000 |
CESBOBPAUNUNAQ-CUWPLCDZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387283; PubChem:CID66645608
|
Local ready
Direct docking supported
|
|
E3L054790
BDB054790
|
BDBM50387284
Cc1ccccc1N1CC(C)(C)N(C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)CC1=O
|
C27H45N5O4 503.688000 |
DBHKUQSWOGJDBY-ONTIZHBOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM50387284; PubChem:CID66645756
|
Local ready
Direct docking supported
|
|
E3L054791
BDB054791
|
BDBM50387914
O=C1CCCC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C19H19FN4O3 370.384000 |
ZTEIOXSOBDGCKR-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387914; PubChem:CID25122604
|
Local ready
Direct docking supported
|
|
E3L054792
BDB054792
|
BDBM50387915
O=C1CCCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C18H19FN4O2 342.374000 |
SMPASDOYQWYKNS-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387915; PubChem:CID25002581
|
Local ready
Direct docking supported
|
|
E3L054793
BDB054793
|
BDBM50387916
O=c1[nH]nc(Cc2ccc(F)c(-n3c(O)ccc3O)c2)c2c1CCCN2
|
C18H17FN4O3 356.357000 |
UEFYGOPDSKFOBV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387916; PubChem:CID91484093
|
Local ready
Direct docking supported
|
|
E3L054794
BDB054794
|
BDBM50387917
Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C14H15FN4O 274.299000 |
FHSPZNJQUIPRJJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387917; PubChem:CID25002583
|
Local ready
Direct docking supported
|
|
E3L054795
BDB054795
|
BDBM50387918
O=C1CCN1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C17H17FN4O2 328.347000 |
BCIXIZPGKQODTC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387918; PubChem:CID25002579
|
Local ready
Direct docking supported
|
|
E3L054796
BDB054796
|
BDBM50387919
O=c1[nH]nc(Cc2ccc(F)cc2)c2c1CCCN2
|
C14H14FN3O 259.284000 |
AUYBTOGLGOBKNJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387919; PubChem:CID25002578
|
Local ready
Direct docking supported
|
|
E3L054797
BDB054797
|
BDBM50387920
Cc1[nH]c(=O)n(-c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)c1O
|
C18H18FN5O3 371.372000 |
VYXKSRIDYBJXHF-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387920; PubChem:CID90867453
|
Local ready
Direct docking supported
|
|
E3L054798
BDB054798
|
BDBM50387921
O=C1CCNC(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C18H18FN5O3 371.372000 |
UMDKWDOGTIIRNG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387921; PubChem:CID69319479
|
Local ready
Direct docking supported
|
|
E3L054799
BDB054799
|
BDBM50387922
COCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C18H21FN4O3 360.389000 |
HCXMNLCCKOKFQJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387922; PubChem:CID25003288
|
Local ready
Direct docking supported
|
|
E3L054800
BDB054800
|
BDBM50387923
CC(=O)CCCC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
|
C20H23FN4O3 386.427000 |
BJTHDTYHWVSEKV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50387923; PubChem:CID25003289
|
Local ready
Direct docking supported
|