BDBM50097755 CHEMBL164249::N-[[(4-Aminomethyl-cyclohexylmethyl)-carbamoyl]-(3-chloro-phenyl)-methyl]-3-carbamimidoyl-benzamide

SMILES: NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1

InChI Key: InChIKey=DHHRDAFJGXXXRG-UHFFFAOYSA-N

Data: 4 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 4 hits for monomerid = 50097755   

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
Coagulation factor X (Homo sapiens (Human))	BDBM50097755 (CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...) Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Prosthetics Molecular Design Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor Xa				Bioorg Med Chem Lett 11: 733-6 (2001) BindingDB Entry DOI: 10.7270/Q2M32V0B
					More data for this Ligand-Target Pair
Coagulation factor X (Homo sapiens (Human))	BDBM50097755 (CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...) Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	300	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Prosthetics Molecular Design Curated by ChEMBL					Assay Description Binding affinity against human coagulation factor Xa				Bioorg Med Chem Lett 11: 733-6 (2001) BindingDB Entry DOI: 10.7270/Q2M32V0B
					More data for this Ligand-Target Pair
Trypsin-1 (Homo sapiens (Human))	BDBM50097755 (CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...) Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	3.90E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Prosthetics Molecular Design Curated by ChEMBL					Assay Description Binding affinity against human trypsin				Bioorg Med Chem Lett 11: 733-6 (2001) BindingDB Entry DOI: 10.7270/Q2M32V0B
					More data for this Ligand-Target Pair
Trypsin-1 (Homo sapiens (Human))	BDBM50097755 (CHEMBL164249 | N-[[(4-Aminomethyl-cyclohexylmethyl...) Show SMILES NCC1CCC(CNC(=O)C(NC(=O)c2cccc(c2)C(N)=N)c2cccc(Cl)c2)CC1 |(13.7,-5.77,;12.28,-6.39,;11.06,-5.47,;10.09,-3.97,;8.24,-4.79,;6.77,-4.39,;5.44,-5.19,;4.09,-4.44,;2.78,-5.21,;2.78,-6.75,;1.45,-4.46,;.1,-5.23,;-1.23,-4.46,;-1.24,-2.92,;-2.56,-5.23,;-3.9,-4.46,;-5.23,-5.25,;-5.23,-6.79,;-3.9,-7.56,;-2.56,-6.79,;-3.9,-9.1,;-5.23,-9.87,;-2.56,-9.87,;1.43,-2.92,;.1,-2.15,;.1,-.61,;1.43,.16,;2.78,-.61,;4.09,.18,;2.78,-2.13,;7.73,-5.89,;9.67,-5.07,)| Show InChI InChI=1S/C24H30ClN5O2/c25-20-6-2-3-17(12-20)21(24(32)29-14-16-9-7-15(13-26)8-10-16)30-23(31)19-5-1-4-18(11-19)22(27)28/h1-6,11-12,15-16,21H,7-10,13-14,26H2,(H3,27,28)(H,29,32)(H,30,31)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	PubMed	5.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Prosthetics Molecular Design Curated by ChEMBL					Assay Description Binding affinity against human trypsin				Bioorg Med Chem Lett 11: 733-6 (2001) BindingDB Entry DOI: 10.7270/Q2M32V0B
					More data for this Ligand-Target Pair