| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L004381
BDB004381
|
BDBM98679
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1
|
C27H44N4O4 488.673000 |
AOJMWYPUZRQUTK-PWRODBHTSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98679; PubChem:CID25143367
|
Local ready
Direct docking supported
|
|
E3L004382
BDB004382
|
BDBM98680
CCOC[C@@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)C1)C1CCCCC1
|
C29H46N4O4 514.711000 |
YACOWXLDNACKBP-SGIRGMQISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98680; PubChem:CID25110595
|
Local ready
Direct docking supported
|
|
E3L004383
BDB004383
|
BDBM98681
CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)C)cn2)C2CC2)[C@@H]1O)C(C)C
|
C25H40N4O4 460.619000 |
SRMVCYYZYNDTCC-BESBDSHLSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98681; PubChem:CID25143507
|
Local ready
Direct docking supported
|
|
E3L004384
BDB004384
|
BDBM98682
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OC)c(C(C)C)cn2)C1
|
C28H48N4O4 504.716000 |
DTAYEDRKQOIBAU-YTFSRNRJSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98682; PubChem:CID25143368
|
Local ready
Direct docking supported
|
|
E3L004385
BDB004385
|
BDBM98683
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2ccc(C(C)(C)OC)cn2)C2CC2)[C@@H]1O
|
C27H44N4O5 504.672000 |
LCKJHNVSFHSWNK-CNIHBODFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98683; PubChem:CID25143508
|
Local ready
Direct docking supported
|
|
E3L004386
BDB004386
|
BDBM98684
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)C1
|
C27H44N4O4 488.673000 |
ALDJQYJOXDCKFF-BHDDXSALSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98684; PubChem:CID25141650
|
Local ready
Direct docking supported
|
|
E3L004387
BDB004387
|
BDBM98685
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OC)c(C(C)C)cn2)C2CC2)[C@@H]1O
|
C27H44N4O5 504.672000 |
NVZGHXFOSFAGKS-LLHPUKMZSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98685; PubChem:CID25141518
|
Local ready
Direct docking supported
|
|
E3L004388
BDB004388
|
BDBM98686
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O
|
C27H44N4O5 504.672000 |
WHWGFMLDIJTFCO-XBZNOJLSSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98686; PubChem:CID25141519
|
Local ready
Direct docking supported
|
|
E3L004389
BDB004389
|
BDBM98687
CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@H](C(=O)N(CC(C)C)c2cc(OCCCO)c(C(C)C)cn2)[C@@H]1O
|
C30H52N4O6 564.768000 |
PAIMMCIYMXYNIS-KEHCTXMOSA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM98687
|
Local ready
Direct docking supported
|
|
E3L004390
BDB004390
|
BDBM98689
COC[C@H]1CC[C@H](NC(=O)[C@@H]2CNC[C@H](C(=O)N(c3cc(OC)c(C(C)C)cn3)C3CC3)[C@@H]2O)CC1
|
C27H42N4O5 502.656000 |
JUKBPBNCVSYTFC-OAUDRNOASA-N | P00797 | Renin |
BindingDB
BindingDB:BDBM98689
|
Local ready
Direct docking supported
|
|
E3L004391
BDB004391
|
BDBM98690
CCOC[C@H](NC(=O)[C@@H]1CNC[C@H](C(=O)N(c2cc(OCC)c(CC)cn2)C2CC2)[C@@H]1O)C(C)C
|
C26H42N4O5 490.645000 |
DUBKNDHQCAWTRQ-MDAIXWLXSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM98690; PubChem:CID25141522
|
Local ready
Direct docking supported
|
|
E3L004392
BDB004392
|
Tak-632
N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12
|
C27H18F4N4O3S 554.525000 |
OJFKUJDRGJSAQB-UHFFFAOYSA-N | Q13233 | Mitogen-activated protein kinase kinase kinase 1 |
BindingDB, PubChem
BindingDB:BDBM99471; PubChem:CID46209401
|
Local ready
Direct docking supported
|
|
E3L004393
BDB004393
|
Harmine
COc1ccc2c(c1)[nH]c1c(C)nccc12
|
C13H12N2O 212.252000 |
BXNJHAXVSOCGBA-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM100152; PubChem:CID5280953
|
Local ready
Direct docking supported
|
|
E3L004394
BDB004394
|
US20250000854, Example 3
Cn1ncc(-c2ccc3c(=O)[nH]cc(CN)c3c2)c1-c1c(F)c(Cl)cc(OC2CC2)c1C#N
|
C24H19ClFN5O2 463.900000 |
UTESOWDSXZVOAN-UHFFFAOYSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM100262; PubChem:CID170710967
|
Local ready
Direct docking supported
|
|
E3L004395
BDB004395
|
BDBM100263
C=Cc1cc(-c2cnn(C)c2-c2c(F)c(Cl)cc(OC3(C)CC3)c2C#N)cc2c(CN)n[nH]c(=O)c12
|
C26H22ClFN6O2 504.953000 |
FZDBDHNJIZVGMP-UHFFFAOYSA-N | Q9BQA1 | Protein arginine N-methyltransferase 5 |
BindingDB, PubChem
BindingDB:BDBM100263; PubChem:CID170710959
|
Local ready
Direct docking supported
|
|
E3L004396
BDB004396
|
PF-3758309
Cc1nc(Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1
|
C25H30N8OS 490.637000 |
AYCPARAPKDAOEN-LJQANCHMSA-N | P51948 | Cyclin-H |
BindingDB, PubChem
BindingDB:BDBM101536; PubChem:CID25227462
|
Local ready
Direct docking supported
|
|
E3L004397
BDB004397
|
BDBM102888
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(CC4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
|
C26H23N5O6 501.499000 |
RPIXUTROJMVGDZ-FXDYGKIASA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM102888; PubChem:CID58042138
|
Local ready
Direct docking supported
|
|
E3L004398
BDB004398
|
BDBM103555
C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
|
C18H18N4O2 322.368000 |
HWTVYWVFOWWESR-GFCCVEGCSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM103555; PubChem:CID135566762
|
Local ready
Direct docking supported
|
|
E3L004399
BDB004399
|
BDBM103556
C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccn1
|
C18H18N4O2 322.368000 |
HWTVYWVFOWWESR-LBPRGKRZSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM103556; PubChem:CID135566761
|
Local ready
Direct docking supported
|
|
E3L004400
BDB004400
|
BDBM103557
C[C@@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1
|
C19H19N3O2 321.380000 |
QIHBWVVVRYYYRO-CYBMUJFWSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM103557; PubChem:CID136229577
|
Local ready
Direct docking supported
|