BDBM13966 2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pentylcarbamoyl)ethyl]phenyl}amidoformic acid)benzoic acid::2-{[4-((S)-2-tert-Butoxycarbonylamino-2-pentylcarbamoylethyl)phenyl]oxalylamino}benzoic Acid::Oxalylarylaminobenzoic Acid Analog 18

SMILES: CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C

InChI Key: InChIKey=IVZJQFCTICWGAA-NRFANRHFSA-N

Data: 5 KI

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 5 hits for monomerid = 13966   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Tyrosine-protein phosphatase non-receptor type 2 (Homo sapiens (Human))	BDBM13966 (2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories					Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...				J Med Chem 46: 2093-103 (2003) Article DOI: 10.1021/jm0205696 BindingDB Entry DOI: 10.7270/Q26H4FPH
					More data for this Ligand-Target Pair
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM13966 (2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.58E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Abbott Laboratories Curated by ChEMBL					Assay Description Inhibition of PTP1B				J Med Chem 52: 3159-65 (2009) Article DOI: 10.1021/jm801444x BindingDB Entry DOI: 10.7270/Q2FF3TM8
					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM13966 (2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	1.73E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PTP1B (unknown origin)				Citation and Details Article DOI: 10.1007/s00044-010-9365-7 BindingDB Entry DOI: 10.7270/Q25D8VRJ
					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-Tyrosine Phosphatase 1B (PTP1B) (Homo sapiens (Human))	BDBM13966 (2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1	PDB MMDB B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.73E+4	-6.43	n/a	n/a	n/a	n/a	n/a	7.5	22
Abbott Laboratories					Assay Description The phosphatase activity resulted in the formation of the colored product p-nitrophenol, which was continuously monitored at 405 nm every 30 s for 15...				J Med Chem 46: 2093-103 (2003) Article DOI: 10.1021/jm0205696 BindingDB Entry DOI: 10.7270/Q26H4FPH
					More data for this Ligand-Target Pair				3D Structure (docked)
Protein-tyrosine phosphatase 1B (Homo sapiens (Human))	BDBM13966 (2-({4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pe...) Show SMILES CCCCCNC(=O)[C@H](Cc1ccc(cc1)N(C(=O)C(O)=O)c1ccccc1C(O)=O)NC(=O)OC(C)(C)C |r| Show InChI InChI=1S/C28H35N3O8/c1-5-6-9-16-29-23(32)21(30-27(38)39-28(2,3)4)17-18-12-14-19(15-13-18)31(24(33)26(36)37)22-11-8-7-10-20(22)25(34)35/h7-8,10-15,21H,5-6,9,16-17H2,1-4H3,(H,29,32)(H,30,38)(H,34,35)(H,36,37)/t21-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article	1.74E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of PTP1B (unknown origin)				Citation and Details Article DOI: 10.1007/s00044-010-9365-7 BindingDB Entry DOI: 10.7270/Q25D8VRJ
					More data for this Ligand-Target Pair				3D Structure (docked)