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Target
Carbamoyl-phosphate synthase [ammonia], mitochondrial
Ligand
BDBM50541999
Substrate
n/a
Meas. Tech.
ChEMBL_1985814 (CHEMBL4619220)
IC50
1500±n/a nM
Citation
 Rolfe, A; Yao, S; Nguyen, TV; Omoto, K; Colombo, F; Virrankoski, M; Vaillancourt, FH; Yu, L; Cook, A; Reynolds, D; Ioannidis, S; Zhu, P; Larsen, NA; Bolduc, DM Discovery of 2,6-Dimethylpiperazines as Allosteric Inhibitors of CPS1. ACS Med Chem Lett 11:1305-1309 (2020) [PubMed]  Article 
Target
Name:
Carbamoyl-phosphate synthase [ammonia], mitochondrial
Synonyms:
6.3.4.16 | CPS1 | CPSM_HUMAN | CPSase I | Carbamoyl-phosphate synthase [ammonia], mitochondrial | Carbamoyl-phosphate synthetase I
Type:
PROTEIN
Mol. Mass.:
164941.07
Organism:
Homo sapiens
Description:
ChEMBL_105702
Residue:
1500
Sequence:
MTRILTAFKVVRTLKTGFGFTNVTAHQKWKFSRPGIRLLSVKAQTAHIVLEDGTKMKGYSFGHPSSVAGEVVFNTGLGGYPEAITDPAYKGQILTMANPIIGNGGAPDTTALDELGLSKYLESNGIKVSGLLVLDYSKDYNHWLATKSLGQWLQEEKVPAIYGVDTRMLTKIIRDKGTMLGKIEFEGQPVDFVDPNKQNLIAEVSTKDVKVYGKGNPTKVVAVDCGIKNNVIRLLVKRGAEVHLVPWNHDFTKMEYDGILIAGGPGNPALAEPLIQNVRKILESDRKEPLFGISTGNLITGLAAGAKTYKMSMANRGQNQPVLNITNKQAFITAQNHGYALDNTLPAGWKPLFVNVNDQTNEGIMHESKPFFAVQFHPEVTPGPIDTEYLFDSFFSLIKKGKATTITSVLPKPALVASRVEVSKVLILGSGGLSIGQAGEFDYSGSQAVKAMKEENVKTVLMNPNIASVQTNEVGLKQADTVYFLPITPQFVTEVIKAEQPDGLILGMGGQTALNCGVELFKRGVLKEYGVKVLGTSVESIMATEDRQLFSDKLNEINEKIAPSFAVESIEDALKAADTIGYPVMIRSAYALGGLGSGICPNRETLMDLSTKAFAMTNQILVEKSVTGWKEIEYEVVRDADDNCVTVCNMENVDAMGVHTGDSVVVAPAQTLSNAEFQMLRRTSINVVRHLGIVGECNIQFALHPTSMEYCIIEVNARLSRSSALASKATGYPLAFIAAKIALGIPLPEIKNVVSGKTSACFEPSLDYMVTKIPRWDLDRFHGTSSRIGSSMKSVGEVMAIGRTFEESFQKALRMCHPSIEGFTPRLPMNKEWPSNLDLRKELSEPSSTRIYAIAKAIDDNMSLDEIEKLTYIDKWFLYKMRDILNMEKTLKGLNSESMTEETLKRAKEIGFSDKQISKCLGLTEAQTRELRLKKNIHPWVKQIDTLAAEYPSVTNYLYVTYNGQEHDVNFDDHGMMVLGCGPYHIGSSVEFDWCAVSSIRTLRQLGKKTVVVNCNPETVSTDFDECDKLYFEELSLERILDIYHQEACGGCIISVGGQIPNNLAVPLYKNGVKIMGTSPLQIDRAEDRSIFSAVLDELKVAQAPWKAVNTLNEALEFAKSVDYPCLLRPSYVLSGSAMNVVFSEDEMKKFLEEATRVSQEHPVVLTKFVEGAREVEMDAVGKDGRVISHAISEHVEDAGVHSGDATLMLPTQTISQGAIEKVKDATRKIAKAFAISGPFNVQFLVKGNDVLVIECNLRASRSFPFVSKTLGVDFIDVATKVMIGENVDEKHLPTLDHPIIPADYVAIKAPMFSWPRLRDADPILRCEMASTGEVACFGEGIHTAFLKAMLSTGFKIPQKGILIGIQQSFRPRFLGVAEQLHNEGFKLFATEATSDWLNANNVPATPVAWPSQEGQNPSLSSIRKLIRDGSIDLVINLPNNNTKFVHDNYVIRRTAVDSGIPLLTNFQVTKLFAEAVQKSRKVDSKSLFHYRQYSAGKAA
  
Inhibitor
Name:
BDBM50541999
Synonyms:
CHEMBL4649609
Type:
Small organic molecule
Emp. Form.:
C19H24N4O2S
Mol. Mass.:
372.484
SMILES:
CN(Cc1ccccc1)C(=O)N1CCC(CC1)C(=O)Nc1nc(C)cs1
Structure:
Search PDB for entries with ligand similarity: