BDBM50073316 CHEMBL114715::INOGATRAN::{(R)-1-Cyclohexylmethyl-2-[(S)-2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid::{1-Cyclohexylmethyl-2-[2-(3-guanidino-propylcarbamoyl)-piperidin-1-yl]-2-oxo-ethylamino}-acetic acid(inogatran)::{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO)METHYL]AMINO}PROPYL)AMINO]CARBONYL}PIPERIDINYL)-1-(CYCLOHEXYLMETHYL)-2-OXOETHYL]AMINO}ACETIC ACID

SMILES: NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O

InChI Key: InChIKey=CDPROXZBMHOBTQ-SJORKVTESA-N

Data: 4 KI  3 IC50

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 7 hits for monomerid = 50073316   

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
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	4.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Boston University Curated by ChEMBL					Assay Description Inhibition of thrombin (unknown origin)				J Med Chem 62: 10005-10025 (2019) Article DOI: 10.1021/acs.jmedchem.8b01732
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Binding affinity against Thrombin.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	15	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Scientific Development Group Curated by ChEMBL					Assay Description The inhibitory activity of the compound was tested against thrombin (IIa)				Bioorg Med Chem Lett 8: 3603-8 (1999) BindingDB Entry DOI: 10.7270/Q20P0Z5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Trypsin (Bos taurus (bovine))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	MMDB PDB PubMed	675	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Scientific Development Group Curated by ChEMBL					Assay Description The inhibitory activity of the compound was tested against trypsin				Bioorg Med Chem Lett 8: 3603-8 (1999) BindingDB Entry DOI: 10.7270/Q20P0Z5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	2.24E+4	n/a	n/a	n/a	n/a	n/a	n/a
Link£ping University Curated by ChEMBL					Assay Description In vitro for the inhibition of thrombin				J Med Chem 43: 1705-13 (2000) BindingDB Entry DOI: 10.7270/Q22808BS
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	1.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
NV Organon Scientific Development Group Curated by ChEMBL					Assay Description Inhibition of thrombin (IIa)				Bioorg Med Chem Lett 8: 3603-8 (1999) BindingDB Entry DOI: 10.7270/Q20P0Z5B
					More data for this Ligand-Target Pair				3D Structure (crystal)
Prothrombin (Homo sapiens (Human))	BDBM50073316 (CHEMBL114715 | INOGATRAN | {(R)-1-Cyclohexylmethyl...) Show SMILES NC(=N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(O)=O Show InChI InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Queensland Curated by ChEMBL					Assay Description Inhibition against platelet aggregation without interacting directly with the nucleophilic serine of thrombin.				J Med Chem 43: 305-41 (2000) Checked by Author BindingDB Entry DOI: 10.7270/Q2JD4XH4
					More data for this Ligand-Target Pair				3D Structure (crystal)