BDBM12597 CHEMBL48046::RPR128515::methyl (2R,3R)-2-{3-[amino(imino)methyl]benzyl}-3-({[3-(aminomethyl)-1,1-biphenyl-4-yl]carbonyl}amino)butanoate::methyl (2R,3R)-3-({4-[3-(aminomethyl)phenyl]phenyl}formamido)-2-[(3-carbamimidoylphenyl)methyl]butanoate

SMILES: COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1

InChI Key: InChIKey=XFKVLKLCLYJKNF-MZNJEOGPSA-N

Data: 8 KI

PDB links: 2 PDB IDs match 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 8 hits for monomerid = 12597   

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))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.900	-12.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 43: 3226-32 (2000) Article DOI: 10.1021/jm000940u BindingDB Entry DOI: 10.7270/Q25H7DHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	0.900	-12.2	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Coagulation factor X (Homo sapiens (Human))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	0.900	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aventis Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human Coagulation factor Xa				Bioorg Med Chem Lett 12: 1667-70 (2002) BindingDB Entry DOI: 10.7270/Q2GM86MR
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin-1 (Homo sapiens (Human))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	PubMed	69	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Aventis Pharmaceuticals Curated by ChEMBL					Assay Description In vitro inhibitory activity against human trypsin				Bioorg Med Chem Lett 12: 1667-70 (2002) BindingDB Entry DOI: 10.7270/Q2GM86MR
					More data for this Ligand-Target Pair
Trypsin (Bos taurus (bovine))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	69	-9.66	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Bos taurus (bovine))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	DrugBank MMDB PDB Article PubMed	69	-9.66	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 43: 3226-32 (2000) Article DOI: 10.1021/jm000940u BindingDB Entry DOI: 10.7270/Q25H7DHP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>3.00E+3	>-7.45	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 46: 685-90 (2003) Article DOI: 10.1021/jm0203837 BindingDB Entry DOI: 10.7270/Q2VH5M2S
					More data for this Ligand-Target Pair
Prothrombin (Homo sapiens (Human))	BDBM12597 (CHEMBL48046 | RPR128515 | methyl (2R,3R)-2-{3-[ami...) Show SMILES COC(=O)[C@H](Cc1cccc(c1)C(N)=N)[C@@H](C)NC(=O)c1ccc(cc1)-c1cccc(CN)c1 |r| Show InChI InChI=1S/C27H30N4O3/c1-17(24(27(33)34-2)15-18-5-3-8-23(13-18)25(29)30)31-26(32)21-11-9-20(10-12-21)22-7-4-6-19(14-22)16-28/h3-14,17,24H,15-16,28H2,1-2H3,(H3,29,30)(H,31,32)/t17-,24-/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	CHEMBL DrugBank MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	>3.00E+3	>-7.45	n/a	n/a	n/a	n/a	n/a	7.5	22
Aventis Pharma					Assay Description The enzyme reactions were initiated by the addition of substrate, and the color developed from the release of p-nitroanilide from each chromogenic su...				J Med Chem 43: 3226-32 (2000) Article DOI: 10.1021/jm000940u BindingDB Entry DOI: 10.7270/Q25H7DHP
					More data for this Ligand-Target Pair