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P47895 | AL1A3_HUMAN | Aldehyde dehydrogenase family 1 member A3 (ALDH1A3)

3D structures mapped by conservation among orthologs

[ Domain: "ALDH-like" // Aldedh_2nd ]

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[ Domain: "ALDH-like" // Aldedh_1st_1 ]

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[ Domain: pdbs with more than 2 multi-domains ]

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[ Alpha Fold Model ] (go)


Known binders annotated in ChEMBL

IC50 table Ki table

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL4876602 OBDepict O N N S N N CH 3 CH 3 H IC50 = 34.0 nM 362.46 C[C@@H](Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4861872 OBDepict CH 3 S N N N O N H 3 C O IC50 = 50.0 nM 418.52 CC(Sc1nc2nn(C3(C)COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4859904 OBDepict CH 3 S N N N O N O IC50 = 60.0 nM 418.52 CC(Sc1nc2nn(CC3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4848258 OBDepict CH 3 S N N N O CH 3 N IC50 = 73.0 nM 362.46 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4875157 OBDepict CH 3 S N N N N O CH 3 N IC50 = 89.0 nM 363.45 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccn1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4213331 OBDepict F S N N N O CH 3 N IC50 = 90.0 nM 366.42 Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4848831 OBDepict OH S CH 3 N N N O CH 3 N IC50 = 91.0 nM 378.46 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(O)c1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4855442 OBDepict CH 3 S N N N N O CH 3 N IC50 = 95.0 nM 363.45 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccnc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4849624 OBDepict CH 3 S N N N N N O CH 3 N IC50 = 100.0 nM 364.43 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cncnc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4847114 OBDepict CH 3 S N N N O N O IC50 = 109.0 nM 404.5 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4874309 OBDepict H 3 C O S CH 3 N N N O H 3 C N IC50 = 112.0 nM 392.48 COc1ccccc1C(C)Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4876076 OBDepict CH 3 S N N N O CH 3 N IC50 = 119.0 nM 376.49 CCC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4642789 OBDepict CH 3 O O N N Ki = 120.0 nM 328.37 COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1 Homo sapiens CHEMBL4606692 single protein format
CHEMBL4210115 OBDepict F S N N N O N O IC50 = 120.0 nM 408.46 O=c1c2cn(C3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4862833 OBDepict F S CH 3 N N N O CH 3 N IC50 = 128.0 nM 380.45 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1cccc(F)c1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4214509 OBDepict F S N N N O N CH 3 IC50 = 130.0 nM 366.42 Cn1cc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc2n1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4863668 OBDepict H 3 C CH 3 S N N N O CH 3 N IC50 = 130.0 nM 390.51 CC(C)C(Sc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4217452 OBDepict F S N N N O N O IC50 = 130.0 nM 422.49 O=c1c2cn(CC3COC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4873315 OBDepict F S N N O CH 3 N IC50 = 140.0 nM 365.43 Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)cc21 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4873090 OBDepict O S N N H 3 C N O IC50 = 150.0 nM 373.44 Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)C(c1ccccc1)S3 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4216790 OBDepict F S N N N O N O IC50 = 170.0 nM 408.46 O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL1349972 OBDepict CH 3 O CH 3 O O IC50 = 170.0 nM 254.28 Cc1oc2cc3oc(=O)c4c(c3cc2c1C)CCC4 Homo sapiens CHEMBL4009341 assay format
CHEMBL4205216 OBDepict F S N N N O N IC50 = 170.0 nM 406.49 O=c1c2cn(CC3CC3)nc2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4846491 OBDepict CH 3 O S CH 3 N N N O CH 3 N IC50 = 174.0 nM 392.48 COc1cccc(C(C)Sc2nc3c(cnn3C)c(=O)n2-c2ccccc2)c1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4213859 OBDepict F S N N N O H 3 C N IC50 = 180.0 nM 394.48 Cn1ncc2c(=O)n(CCc3ccccc3)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4852411 OBDepict N N S N O CH 3 N N CH 3 IC50 = 200.0 nM 387.47 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(C#N)cc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4868666 OBDepict O N S N N CH 3 IC50 = 240.0 nM 371.46 Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C=CC(c1ccccc1)S3 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4846203 OBDepict CH 3 S N N N N O N O IC50 = 250.0 nM 405.48 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1cccnc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL3276621 OBDepict Cl Cl HN O N H O Cl Cl Ki = 261.0 nM 366.12 O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl Homo sapiens CHEMBL4201993 single protein format
CHEMBL4072941 OBDepict CH 3 O O CH 3 O H 3 C H 3 C IC50 = 270.0 nM 242.27 Cc1oc2cc3oc(=O)c(C)c(C)c3cc2c1C Homo sapiens CHEMBL4009341 assay format
CHEMBL4217294 OBDepict F S N N N O H N IC50 = 390.0 nM 352.39 O=c1c2cn[nH]c2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4099822 OBDepict CH 3 O O CH 3 O H 3 C H 3 C IC50 = 400.0 nM 270.33 CCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O Homo sapiens CHEMBL4009341 assay format
CHEMBL4849586 OBDepict CH 3 S N N N N O N O IC50 = 480.0 nM 405.48 CC(Sc1nc2nn(C3COC3)cc2c(=O)n1-c1ccccc1)c1ccccn1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4857551 OBDepict F S N N N O N IC50 = 500.0 nM 352.39 O=c1c2cncn2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4877915 OBDepict CH N S N O CH 3 N N H 3 C IC50 = 520.0 nM 386.48 C#Cc1ccc(-n2c(SC(C)c3ccccc3)nc3c(cnn3C)c2=O)cc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4456676 OBDepict N N Ki = 540.0 nM 270.33 c1ccc(-c2ccc3nc(-c4ccccc4)cn3c2)cc1 Homo sapiens CHEMBL4405766 assay format
CHEMBL4205099 OBDepict F S N N N O N IC50 = 550.0 nM 406.49 O=c1c2cnn(CC3CC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4862473 OBDepict O N N N N F F F IC50 = 590.0 nM 442.49 O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1 Homo sapiens CHEMBL4825199 single protein format
CHEMBL4859854 OBDepict CH 3 O N N N O CH 3 N IC50 = 600.0 nM 346.39 CC(Oc1nc2c(cnn2C)c(=O)n1-c1ccccc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4865571 OBDepict F S N N N O CH 3 IC50 = 600.0 nM 365.43 Cn1ccc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4218404 OBDepict F S N N N O N O IC50 = 610.0 nM 422.49 O=c1c2cnn(CC3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4642789 OBDepict CH 3 O O N N IC50 = 660.0 nM 328.37 COC(=O)c1ccc(-c2cccn3cc(-c4ccccc4)nc23)cc1 Homo sapiens CHEMBL4606690 single protein format
CHEMBL4860590 OBDepict O S N N H 3 C N O IC50 = 690.0 nM 387.46 Cn1ncc2c(=O)n(-c3ccccc3)c3c(c21)C(=O)CC(c1ccccc1)S3 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4205427 OBDepict Cl N S N O N N H 3 C F IC50 = 750.0 nM 400.87 Cn1ncc2c(=O)n(-c3ccc(Cl)cc3)c(SCc3cccc(F)c3)nc21 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4846960 OBDepict F O N N N O CH 3 N IC50 = 780.0 nM 350.35 Cn1ncc2c(=O)n(-c3ccccc3)c(COc3cccc(F)c3)nc21 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4213258 OBDepict H 3 C O N S N O N N CH 3 F IC50 = 780.0 nM 396.45 COc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1 Homo sapiens CHEMBL4202010 single protein format
CHEMBL4866017 OBDepict OH N S N O CH 3 N N H 3 C IC50 = 1000.0 nM 392.48 CC(Sc1nc2c(cnn2C)c(=O)n1-c1ccc(CO)cc1)c1ccccc1 Homo sapiens CHEMBL4811566 single protein format
CHEMBL4214000 OBDepict F S N N N O N CH 3 IC50 = 1000.0 nM 420.51 Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2nn(CC3CC3)cc2c1=O Homo sapiens CHEMBL4202010 single protein format