BDBM50035235 CHEMBL2372437::N-[1-(Carbamoylmethyl-carbamoyl)-ethyl]-N''-hydroxy-2-isobutyl-malonamide

SMILES: CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O

InChI Key: InChIKey=FGSNBBSHVNLDMX-YUMQZZPRSA-N

Data: 2 KI  5 IC50

PDB links: 1 PDB ID matches this monomer.

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 7 hits for monomerid = 50035235   

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
Neutrophil collagenase (Homo sapiens (Human))	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	1.21E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Institut für Biochemie Curated by ChEMBL					Assay Description Inhibition of Matrix metalloproteinase-8 (Human neutrophil collagenase, MMP-8)				J Med Chem 41: 339-45 (1998) Article DOI: 10.1021/jm9706426 BindingDB Entry DOI: 10.7270/Q2639NWF
					More data for this Ligand-Target Pair				3D Structure (crystal)
Thermolysin (Bacillus thermoproteolyticus)	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	1.00E+14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Marburg Curated by ChEMBL					Assay Description pKi value expresses binding affinity against thermolysin pKi = -logKi (where Ki is in mol/L)				J Med Chem 45: 1585-97 (2002) Article DOI: 10.1021/jm011039x BindingDB Entry DOI: 10.7270/Q25B057T
					More data for this Ligand-Target Pair
Endothelin-converting enzyme 1 (ECE1) (Homo sapiens (Human))	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1				J Med Chem 38: 2119-29 (1995) BindingDB Entry DOI: 10.7270/Q2D79C2M
					More data for this Ligand-Target Pair
Neprilysin (Oryctolagus cuniculus (rabbit))	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	40	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against big ET-1 of Neutral endopeptidase				J Med Chem 38: 2119-29 (1995) BindingDB Entry DOI: 10.7270/Q2D79C2M
					More data for this Ligand-Target Pair
Neprilysin (Oryctolagus cuniculus (rabbit))	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against Leu-enkeph of Neutral endopeptidase				J Med Chem 38: 2119-29 (1995) BindingDB Entry DOI: 10.7270/Q2D79C2M
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article	n/a	n/a	64	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Compound was tested in vitro for inhibitory activity against thermolysin				Bioorg Med Chem Lett 3: 1953-1958 (1993) Article DOI: 10.1016/S0960-894X(01)80994-X BindingDB Entry DOI: 10.7270/Q2057GD5
					More data for this Ligand-Target Pair
Thermolysin (Bacillus thermoproteolyticus)	BDBM50035235 (CHEMBL2372437 | N-[1-(Carbamoylmethyl-carbamoyl)-e...) Show SMILES CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O |r| Show InChI InChI=1S/C12H22N4O5/c1-6(2)4-8(12(20)16-21)11(19)15-7(3)10(18)14-5-9(13)17/h6-8,21H,4-5H2,1-3H3,(H2,13,17)(H,14,18)(H,15,19)(H,16,20)/t7-,8-/m0/s1	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PubMed	n/a	n/a	175	n/a	n/a	n/a	n/a	n/a	n/a
Berlex Laboratories Curated by ChEMBL					Assay Description Inhibitory activity against thermolysin with 0.5 uM [Leu5]-enkephalin (NEN)				J Med Chem 38: 2119-29 (1995) BindingDB Entry DOI: 10.7270/Q2D79C2M
					More data for this Ligand-Target Pair