Navigation

name Structure Reference Source Properties Activities Metabolism

N-Benzoylglycine 

AlkaPlorer ID: AK000868

Synonym: Benzoylaminoacetic acid, Benzamidoacetic acid, Hippuric acid

IUPAC Name: 2-benzamidoacetic acid

Structure

SMILES: O=C(O)CN=C(O)C1=CC=CC=C1

copy

InChI: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

copy

InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N

copy

Source

Species Genus Family Order Class Phylum Kingdom Domain
Homo sapiens Homo Hominidae Primates Mammalia Chordata Metazoa Eukaryota

Properties Information

Molecule Weight: 179.175

TPSA？: 69.89

MolLogP？: 1.0758

Number of H-Donors: 2

Number of H-Acceptors: 2

RingCount: 1

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Dihydrofolate reductase Ki 17000000.0 nM 10.1021/acs.jmedchem.0c00546
Homo sapiens Histone deacetylase Activity 100.0 % 10.1016/j.bmc.2009.05.042
Homo sapiens Histone deacetylase 6 Inhibition 0.72 % 10.6019/CHEMBL4808148
Homo sapiens Histone deacetylase 6 Inhibition 17.58 % 10.6019/CHEMBL4808148
Homo sapiens Kynureninase Activity nan None 10.1021/jm8010806
Homo sapiens Mothers against decapentaplegic homolog 3 Potency 6309.6 nM None
Homo sapiens P-glycoprotein 1 Activity nan None 10.1124/dmd.104.000521
Homo sapiens Prelamin-A/C Potency 316.2 nM None
Homo sapiens Runt-related transcription factor 1/Core-binding factor subunit beta Potency 3548.1 nM None
Homo sapiens Solute carrier family 22 member 6 Activity nan None 10.1152/ajprenal.1999.276.2.f295
Homo sapiens Solute carrier family 22 member 6 IC50 20000.0 nM 10.1038/sj.bjp.0704482
Homo sapiens Solute carrier family 22 member 6 Ki 66000.0 nM 10.1016/j.bmc.2011.04.045
Homo sapiens Solute carrier family 22 member 6 Km 24000.0 nM 10.1111/j.1523-1755.2004.00354.x
Homo sapiens Solute carrier family 22 member 8 Ki 31000.0 nM 10.1111/j.1523-1755.2004.00354.x
Mus musculus Solute carrier family 22 member 20 Ki 309029.54 nM 10.1074/jbc.m703467200
Mus musculus Solute carrier family 22 member 20 Ki 312000.0 nM 10.1074/jbc.m703467200
Mus musculus Solute carrier family 22 member 6 Ki 55600.0 nM 10.1016/j.bmc.2011.04.045
Mus musculus Solute carrier family 22 member 6 Ki 55600.0 nM 10.1074/jbc.m703467200
Mus musculus Solute carrier family 22 member 6 Ki 56234.13 nM 10.1074/jbc.m703467200
Plasmodium falciparum Plasmodium falciparum Potency 8275.3 nM None
Rattus norvegicus Aldose reductase IC50 330000.0 nM 10.1021/jm00111a030
Rattus norvegicus Aldose reductase IC50 330000.0 nM 10.1021/jm00125a017
Rattus norvegicus Aldose reductase Inhibition nan % 10.1021/jm00125a017
Rattus norvegicus Rattus norvegicus Drug release 0.0 % 10.1021/jm00085a012
Rattus norvegicus Solute carrier family 22 member 6 Ki 27500.0 nM 10.1016/j.bmc.2011.04.045
Rattus norvegicus Solute carrier family 22 member 6 Km 28000.0 nM 10.1111/j.1523-1755.2004.00354.x
Rattus norvegicus Solute carrier family 22 member 8 Activity 24.6 % 10.1046/j.1523-1755.2002.00318.x
Rattus norvegicus Solute carrier family 22 member 8 Ki 19000.0 nM 10.1111/j.1523-1755.2004.00354.x
Severe acute respiratory syndrome coronavirus 2 Replicase polyprotein 1ab Inhibition 8.931 % 10.6019/CHEMBL4495564
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 19952.62 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 IC50 20000.0 nM 10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.45 % 10.21203/rs.3.rs-23951/v1
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition -0.17 % 10.6019/CHEMBL4495565
Severe acute respiratory syndrome coronavirus 2 SARS-CoV-2 Inhibition index 0.06424 None 10.1101/2020.04.03.023846
None No relevant target LogP -1.99 None 10.1021/jm00393a031
None Unchecked Ac50 3.162 uM None
None Unchecked AC50 3162.3 nM None
None Unchecked Log 1/T 2.3 None 10.1021/jm00393a031
None Unchecked Potency 58.0 nM None
None Unchecked Ratio pKi -0.75 None 10.1074/jbc.m703467200

Metabolism Information

AKRT ID Reaction Reaction Link ID
AKRT005993 CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67235
AKRT006012 CC(C)C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67237
AKRT006019 CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67145
AKRT006024 CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67236
AKRT006067 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67238
AKRT006086 CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O.O=C(O)CNC(=O)c1ccccc1 None
AKRT006087 CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67144
AKRT006652 CC(OC(=O)CNC(=O)c1ccccc1)(C(=O)O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67683
AKRT009712 CCOC(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_72498
AKRT011037 COC(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_72418
AKRT013718 C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67163
AKRT013720 C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)N[C@@H](C)C(=O)NCC(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_74742
AKRT013878 C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67233
AKRT014721 C[SAH].O=C(O)CNC(=O)c1ccccc1>>Cc1ccccc1C(=O)NCC(=O)O MNXR103614
AKRT015928 N=C(N)NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67685
AKRT016131 N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>N=C(N)NCCC[C@H](N)C(=O)O.O=C(O)CNC(=O)c1ccccc1 None
AKRT016132 N=C(N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67444
AKRT016188 N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67213
AKRT016215 N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67252
AKRT016228 N=C(N)NCCC[C@](N)(C(=O)O)C(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67462
AKRT016935 NC(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_72021
AKRT017709 NCC(=O)O.O=C([32S])c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 None
AKRT017715 NCC(=O)O.O=C([CoA])c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 GLYCINE-N-BENZOYLTRANSFERASE-RXN
AKRT018160 NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>NCCCC[C@H](N)C(=O)O.O=C(O)CNC(=O)c1ccccc1 None
AKRT018161 NCCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67379
AKRT018183 NCCCC[C@](N)(C(=O)O)C(=O)CNC(=O)c1ccccc1>>NCCCC[C@@H](N)C(=O)O.O=C(O)CNC(=O)c1ccccc1 None
AKRT018184 NCCCC[C@](N)(C(=O)O)C(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67591
AKRT018275 NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67684
AKRT021751 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OC(=O)CNC(=O)c2ccccc2)[C@@H](O)[C@H]1O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_80212
AKRT022398 O=C(CNC(=O)c1ccccc1)CC(O)(C(=O)O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67683
AKRT022400 O=C(CNC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67471
AKRT022403 O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O>>N[C@@H](Cc1ccccc1)C(=O)O.O=C(O)CNC(=O)c1ccccc1 None
AKRT022404 O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67417
AKRT022405 O=C(CNC(=O)c1ccccc1)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67234
AKRT022406 O=C(CNC(=O)c1ccccc1)Nc1ccc([N+](=O)[O-])cc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_70311
AKRT022407 O=C(CNC(=O)c1ccccc1)OC(Cc1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67458
AKRT022408 O=C(CNC(=O)c1ccccc1)O[C@@H](Cc1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67498
AKRT022409 O=C(CNC(=O)c1ccccc1)Oc1ccc([N+](=O)[O-])cc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_71816
AKRT022802 O=C(O)CC[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67671
AKRT022853 O=C(O)CNC(=O)CNC(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67178
AKRT022890 O=C(O)CNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)c1ccccc1>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67264
AKRT022897 O=C(O)CNC(=O)c1ccccc1>>NCC(=O)O enzymemap_77169
AKRT022898 O=C(O)CNC(=O)c1ccccc1>>O=C(NC(O)C(=O)O)c1ccccc1 enzymemap_14530
AKRT022899 O=C(O)CNC(=O)c1ccccc1>>O=C(O)c1ccccc1 HIPPURATE-HYDROLASE-RXN
AKRT022924 O=C(O)C[C@H](NC(=O)CNC(=O)c1ccccc1)C(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_67672
AKRT023467 O=C([CoA])c1ccccc1.NCC(=O)O>>O=C(O)CNC(=O)c1ccccc1 enzymemap_28638