BindingDB logo
myBDB logout

BDBM50004741 CHEMBL427978::Hirudin analogue

SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CNC(=O)C\C=C\CNC(=O)CCCCC(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O

InChI Key: InChIKey=AZJJCKYIZGOVJB-SWVKRCEDSA-N

Data: 1 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 1 hit for monomerid = 50004741   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Prothrombin


(Homo sapiens (Human))		BDBM50004741
PNG
(CHEMBL427978 | Hirudin analogue)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)C\C=C\CNC(=O)C\C=C\CNC(=O)CCCCC(=O)C(CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(O)=O
Show InChI InChI=1S/C77H111N15O19/c1-6-48(4)67(75(109)92-42-22-29-59(92)71(105)88-57(76(110)111)43-47(2)3)89-72(106)60-30-21-40-90(60)73(107)53(35-36-65(98)99)86-68(102)54(44-50-23-9-7-10-24-50)87-69(103)55(46-66(100)101)84-64(97)34-16-18-38-81-63(96)33-15-17-37-80-62(95)32-14-13-31-61(94)52(27-19-39-82-77(78)79)85-70(104)58-28-20-41-91(58)74(108)56(83-49(5)93)45-51-25-11-8-12-26-51/h7-12,15-18,23-26,47-48,52-60,67H,6,13-14,19-22,27-46H2,1-5H3,(H,80,95)(H,81,96)(H,83,93)(H,84,97)(H,85,104)(H,86,102)(H,87,103)(H,88,105)(H,89,106)(H,98,99)(H,100,101)(H,110,111)(H4,78,79,82)/b17-15+,18-16+/t48-,52?,53-,54-,55-,56-,57-,58-,59-,60-,67-/m0/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars
PubMed
 3.5n/an/an/an/an/an/an/an/a



National Research Council of Canada

Curated by ChEMBL


Assay Description
Compound was evaluated for their ability to inhibit the alpha-thrombin-mediated hydrolysis of the fluorescent substrate Tos-Gly-Pro-Arg-Amc

J Med Chem 35: 3331-41 (1992)


BindingDB Entry DOI: 10.7270/Q2FX78D9
More data for this
Ligand-Target Pair