| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L000421
BDB000421
|
BDBM18344
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC
|
C33H59N3O6 593.850000 |
ZYTAQNNNERNCLD-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18344; PubChem:CID23626755
|
Local ready
Direct docking supported
|
|
E3L000422
BDB000422
|
BDBM18345
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC
|
C33H59N3O6 593.850000 |
JVYLCMUQEXFLRY-DZUOILHNSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18345; PubChem:CID23625648
|
Local ready
Direct docking supported
|
|
E3L000423
BDB000423
|
BDBM18346
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC
|
C32H57N3O6 579.823000 |
GXKXZOBHPDKZAS-NBWNWFDQSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18346; PubChem:CID23626757
|
Local ready
Direct docking supported
|
|
E3L000424
BDB000424
|
Aliskiren Acid Impurity
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(=O)O)C(C)C)C(C)C)ccc1OC
|
C30H52N2O7 552.753000 |
LRZFGPAQWQGXCX-QORCZRPOSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18347; PubChem:CID23625650
|
Local ready
Direct docking supported
|
|
E3L000425
BDB000425
|
BDBM18348
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2nnn[nH]2)C(C)C)C(C)C)ccc1OC
|
C28H48N6O5 548.729000 |
ODRDGPIRXCMQSU-ZJZGAYNASA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18348; PubChem:CID23626914
|
Local ready
Direct docking supported
|
|
E3L000426
BDB000426
|
BDBM18349
COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC
|
C32H57N3O5 563.824000 |
YPPZEAOHIDLQFO-KRCBVYEFSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18349; PubChem:CID23625652
|
Local ready
Direct docking supported
|
|
E3L000427
BDB000427
|
BDBM18350
COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC
|
C31H55N3O5 549.797000 |
UQHGXIYMBKTNGA-FWEHEUNISA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM18350; PubChem:CID23625799
|
Local ready
Direct docking supported
|
|
E3L000428
BDB000428
|
Liothyronine
N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
|
C15H12I3NO4 650.976000 |
AUYYCJSJGJYCDS-LBPRGKRZSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM18860; PubChem:CID5920
|
Local ready
Direct docking supported
|
|
E3L000429
BDB000429
|
Tiratricol
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1
|
C14H9I3O4 621.934000 |
UOWZUVNAGUAEQC-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM18862; PubChem:CID5803
|
Local ready
Direct docking supported
|
|
E3L000430
BDB000430
|
Amiodarone
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
|
C25H29I2NO3 645.319000 |
IYIKLHRQXLHMJQ-UHFFFAOYSA-N | O75151, P29375, Q6ZMT4 | Lysine-specific demethylase 5A, Lysine-specific demethylase 7A, Lysine-specific demethylase PHF2 |
BindingDB, PubChem
BindingDB:BDBM18957; PubChem:CID2157
|
Local ready
Direct docking supported
|
|
E3L000431
BDB000431
|
Di-N-desethylamiodarone
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN)c(I)c1
|
C21H21I2NO3 589.211000 |
ZOCLVGHDXBVATF-UHFFFAOYSA-N | P29375, Q9H160 | Lysine-specific demethylase 5A, Inhibitor of growth protein 2 |
BindingDB, PubChem
BindingDB:BDBM18959; PubChem:CID125134
|
Local ready
Direct docking supported
|
|
E3L000432
BDB000432
|
Vorinostat
O=C(CCCCCCC(=O)Nc1ccccc1)NO
|
C14H20N2O3 264.325000 |
WAEXFXRVDQXREF-UHFFFAOYSA-N | Q00987 | E3 ubiquitin-protein ligase Mdm2 |
BindingDB, PubChem
BindingDB:BDBM19149; PubChem:CID5311
|
Local ready
Direct docking supported
|
|
E3L000433
BDB000433
|
Mycophenolic Acid
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
|
C17H20O6 320.341000 |
HPNSFSBZBAHARI-RUDMXATFSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM19264; PubChem:CID446541
|
Local ready
Direct docking supported
|
|
E3L000434
BDB000434
|
BDBM20000
O=C(O)Cc1ccc(COc2cccc(-c3c(Cc4ccccc4)cnc4c(C(F)(F)F)cccc34)c2)cc1
|
C32H24F3NO3 527.542000 |
VXHRQVMQVYQGQG-UHFFFAOYSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM20000; PubChem:CID11627859
|
Local ready
Direct docking supported
|
|
E3L000435
BDB000435
|
Linifanib
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1
|
C21H18FN5O 375.407000 |
MPVGZUGXCQEXTM-UHFFFAOYSA-N | O14965, O95835, P51617, Q13233, Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2, Aurora kinase A, Serine/threonine-protein kinase LATS1, Mitogen-activated protein kinase kinase kinase 1, Interleukin-1 receptor-associated kinase 1 |
BindingDB, PubChem
BindingDB:BDBM21079; PubChem:CID11485656
|
Local ready
Direct docking supported
|
|
E3L000436
BDB000436
|
Namodenoson
CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
|
C18H18ClIN6O4 544.737000 |
IPSYPUKKXMNCNQ-PFHKOEEOSA-N | P37231 | Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM21221; PubChem:CID3035850
|
Local ready
Direct docking supported
|
|
E3L000437
BDB000437
|
Captopril
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
|
C9H15NO3S 217.290000 |
FAKRSMQSSFJEIM-RQJHMYQMSA-N | P00797 | Renin |
BindingDB, PubChem
BindingDB:BDBM21642; PubChem:CID44093
|
Local ready
Direct docking supported
|
|
E3L000438
BDB000438
|
BDBM21753
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccccc3)ccc21
|
C20H22O4 326.392000 |
MLIMBSAWKFKEOR-INIZCTEOSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM21753; PubChem:CID16110418
|
Local ready
Direct docking supported
|
|
E3L000439
BDB000439
|
BDBM21754
CCc1ccc(OCCCOc2ccc3c(c2)CC[C@H]3CC(=O)O)cc1
|
C22H26O4 354.446000 |
LYPKERHLQHPCFM-SFHVURJKSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor gamma, Peroxisome proliferator-activated receptor alpha |
BindingDB, PubChem
BindingDB:BDBM21754; PubChem:CID16110511
|
Local ready
Direct docking supported
|
|
E3L000440
BDB000440
|
BDBM21755
O=C(O)C[C@@H]1CCc2cc(OCCCOc3ccc(C(F)(F)F)cc3)ccc21
|
C21H21F3O4 394.389000 |
CATHVUDVAOYDLM-HNNXBMFYSA-N | P37231, Q07869 | Peroxisome proliferator-activated receptor alpha, Peroxisome proliferator-activated receptor gamma |
BindingDB, PubChem
BindingDB:BDBM21755; PubChem:CID16110419
|
Local ready
Direct docking supported
|