BDBM50024619 [Tyr56] Hirudin55-65

SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OS([O-])(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O

InChI Key: InChIKey=ZJWKAXKZDPOARU-HPHIYXRFSA-M

Data: 1 IC50

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 1 hit for monomerid = 50024619   

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
Thrombin (Bos taurus (Bovine))	BDBM50024619 ([Tyr56] Hirudin55-65) Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(O)=O)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(OS([O-])(=O)=O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O Show InChI InChI=1S/C66H93N13O29S/c1-5-33(4)55(78-59(96)41(20-25-53(89)90)71-56(93)38(17-22-50(83)84)72-61(98)44(28-34-8-12-36(80)13-9-34)77-63(100)46(30-54(91)92)69-49(82)31-67)65(102)79-26-6-7-47(79)64(101)73-40(19-24-52(87)88)57(94)70-39(18-23-51(85)86)58(95)76-45(29-35-10-14-37(15-11-35)108-109(105,106)107)62(99)75-43(27-32(2)3)60(97)74-42(66(103)104)16-21-48(68)81/h8-15,32-33,38-47,55,80H,5-7,16-31,67H2,1-4H3,(H2,68,81)(H,69,82)(H,70,94)(H,71,93)(H,72,98)(H,73,101)(H,74,97)(H,75,99)(H,76,95)(H,77,100)(H,78,96)(H,83,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,103,104)(H,105,106,107)/p-1/t33-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,55-/m0/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	KEGG PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of plasma fibrin clot formation by thrombin in vitro.				J Med Chem 30: 1688-91 (1987) BindingDB Entry DOI: 10.7270/Q2RF5VM7
					More data for this Ligand-Target Pair