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Q8TDX5 | ACMSD_HUMAN | 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (ACMSD)

3D structures mapped by conservation among orthologs

[ Domain: "TIM barrels" // Amidohydro_2 ]

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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

molecule_chembl_id structure assay_type relation values units mol_wt smiles organism assay_chembl_id bao_label
CHEMBL4072240 OBDepict N N O N S H S N N N H N IC50 = 3.0 nM 393.46 N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nnn[nH]3)c2)[nH]c1=O Homo sapiens CHEMBL4028573 assay format
CHEMBL4796997 OBDepict N O HN N H S S O OH IC50 = 13.0 nM 385.47 N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O Homo sapiens CHEMBL4775523 single protein format
CHEMBL4071212 OBDepict N N O N S H S O OH IC50 = 13.0 nM 383.45 N#Cc1c(-c2cccs2)nc(SCc2cccc(CC(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4028573 assay format
CHEMBL4100715 OBDepict N N O N S H S O HO IC50 = 20.0 nM 369.43 N#Cc1c(-c2cccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4028573 assay format
CHEMBL4553502 OBDepict N N O N S H S N N O H O IC50 = 25.0 nM 409.45 N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3noc(=O)[nH]3)c2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4578242 OBDepict N N O N H S S O HO IC50 = 31.0 nM 369.43 N#Cc1c(-c2ccsc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4067706 OBDepict N N O N H S O HO IC50 = 45.0 nM 363.4 N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4028573 assay format
CHEMBL4437596 OBDepict N N O N N S H S O HO IC50 = 49.0 nM 370.42 N#Cc1c(-c2nccs2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4580504 OBDepict N N O N O H S O HO IC50 = 66.0 nM 353.36 N#Cc1c(-c2ccco2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4465329 OBDepict N N O N H S Cl O HO IC50 = 82.0 nM 397.84 N#Cc1c(-c2ccc(Cl)cc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4470922 OBDepict N N O N H S N O HO IC50 = 82.0 nM 364.39 N#Cc1c(-c2ccncc2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4458077 OBDepict HO O S N N H O S Br IC50 = 88.0 nM 423.31 O=C(O)c1cccc(CSc2nc(-c3cccs3)c(Br)c(=O)[nH]2)c1 Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4066693 OBDepict N N O N H S O HO IC50 = 89.0 nM 369.45 N#Cc1c(C2CCCCC2)nc(SCc2cccc(C(=O)O)c2)[nH]c1=O Homo sapiens CHEMBL4028573 assay format
CHEMBL4097581 OBDepict OH O S N N H O Br IC50 = 99.0 nM 417.28 O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Br)c(=O)[nH]2)c1 Homo sapiens CHEMBL4028573 assay format
CHEMBL4447852 OBDepict N N O N H H O F F OH IC50 = 100.0 nM 367.31 N#Cc1c(/C=C/c2ccccc2-c2cc(F)c(O)c(F)c2)[nH]c(=O)[nH]c1=O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4442862 OBDepict CH 3 O O O HO N H O N N O H IC50 = 100.0 nM 343.3 COc1cccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2C#N)c1OCC(=O)O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4466867 OBDepict N N O N H H S O O HO IC50 = 100.0 nM 329.34 N#Cc1c(/C=C/c2ccccc2OCC(=O)O)[nH]c(=S)[nH]c1=O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4531966 OBDepict CH 3 O O H 3 C H 3 C O HO N H N O N S H IC50 = 100.0 nM 387.42 COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)(C)C(=O)O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4451963 OBDepict CH 3 O O H 3 C O HO N H N O N S H IC50 = 100.0 nM 373.39 COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1OC(C)C(=O)O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4530672 OBDepict N N O N H H S O HO IC50 = 100.0 nM 349.37 N#Cc1c(-c2cccc(-c3cccc(C(=O)O)c3)c2)[nH]c(=S)[nH]c1=O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4465713 OBDepict CH 3 O O O HO N H N O N S H 3 C IC50 = 100.0 nM 373.39 COc1cccc(/C=C/c2[nH]c(SC)nc(=O)c2C#N)c1OCC(=O)O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4458019 OBDepict CH 3 O N H N O N S H IC50 = 100.0 nM 285.33 COc1cccc(/C=C/c2[nH]c(=S)[nH]c(=O)c2C#N)c1 Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4449573 OBDepict N N O N H S O OH IC50 = 110.0 nM 363.4 N#Cc1c(-c2ccccc2)nc(SCc2ccc(C(=O)O)cc2)[nH]c1=O Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4070405 OBDepict OH O S N N H O Cl IC50 = 151.0 nM 372.83 O=C(O)c1cccc(CSc2nc(-c3ccccc3)c(Cl)c(=O)[nH]2)c1 Homo sapiens CHEMBL4028573 assay format
CHEMBL4088930 OBDepict N Cl N N S O HO IC50 = 316.0 nM 381.84 N#Cc1c(Cl)nc(SCc2cccc(C(=O)O)c2)nc1-c1ccccc1 Homo sapiens CHEMBL4028573 assay format
CHEMBL4061780 OBDepict OH O S N N H O IC50 = 740.0 nM 338.39 O=C(O)c1cccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)c1 Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4448895 OBDepict OH O S N N H O S IC50 = 760.0 nM 344.42 O=C(O)c1cccc(CSc2nc(-c3cccs3)cc(=O)[nH]2)c1 Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4530111 OBDepict H 3 C O O S N N H O N CH 3 IC50 = 960.0 nM 405.48 CCOC(=O)c1cccc(CSc2nc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)c1 Homo sapiens CHEMBL4418029 cell-based format
CHEMBL4514322 OBDepict N N O N H H O O O HO IC50 = 1000.0 nM 313.27 N#Cc1c(/C=C/c2cccc(OCC(=O)O)c2)[nH]c(=O)[nH]c1=O Homo sapiens CHEMBL4420580 cell-based format
CHEMBL4464696 OBDepict H 3 C O O O HO N H + N O N O _ O O H IC50 = 1000.0 nM 377.31 CCOc1cc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(=O)O Homo sapiens CHEMBL4420580 cell-based format