BDBM247413 US10336754, Example 363::US9453018, 362::US9453018, 363

SMILES: C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1

InChI Key: InChIKey=PYWPRMLFPPPQRF-MWTRTKDXSA-N

Data: 8 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 12 hits for monomerid = 247413   

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 XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	-13.8	n/a	n/a	n/a	n/a	n/a	7.4	37
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	-13.8	n/a	n/a	n/a	n/a	n/a	7.4	37
Bristol-Myers Squibb Company US Patent					Assay Description Factor XIa determinations were made in 50 mM HEPES buffer at pH 7.4 containing 145 mM NaCl, 5 mM KCl, and 0.1% PEG 8000 (polyethylene glycol; JT Bake...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...				US Patent US10336754 (2019) BindingDB Entry DOI: 10.7270/Q2474D6F
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Coagulation factor XI (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.200	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...				US Patent US10336754 (2019) BindingDB Entry DOI: 10.7270/Q2474D6F
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...				US Patent US10336754 (2019) BindingDB Entry DOI: 10.7270/Q2474D6F
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		22	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	22	-10.9	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Bristol-Myers Squibb Co. US Patent					Assay Description The effectiveness of compounds of the present invention as inhibitors of the coagulation Factors XIa, VIIa, IXa, Xa, XIIa, plasma kallikrein or throm...				US Patent US10336754 (2019) BindingDB Entry DOI: 10.7270/Q2474D6F
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem		23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair
Plasma kallikrein (Homo sapiens (Human))	BDBM247413 (US10336754, Example 363 | US11053247, Example 363 ...) Show SMILES C[C@@H]1CCC[C@@H](c2ccnc(c2)-c2c(NC1=O)cnn2C)n1cnc(cc1=O)-c1cc(Cl)ccc1-n1cc(Cl)nn1 |r| Show InChI InChI=1S/C28H25Cl2N9O2/c1-16-4-3-5-23(17-8-9-31-21(10-17)27-22(34-28(16)41)13-33-37(27)2)38-15-32-20(12-26(38)40)19-11-18(29)6-7-24(19)39-14-25(30)35-36-39/h6-16,23H,3-5H2,1-2H3,(H,34,41)/t16-,23+/m1/s1	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	23	-10.8	n/a	n/a	n/a	n/a	n/a	7.5	37
Bristol-Myers Squibb Company US Patent					Assay Description Plasma kallikrein determinations were made in 0.1 M sodium phosphate buffer at a pH of 7.5 containing 0.1-0.2 M sodium chloride and 0.5% PEG 8000. De...				US Patent US9453018 (2016) BindingDB Entry DOI: 10.7270/Q25X27VB
					More data for this Ligand-Target Pair