EcoDrugPlus


Status
Molecule Category	Free-form

Status

Molecule Category

Free-form


InChI Key	RHJLQMVZXQKJKB-FPHSVDBKSA-N
Smiles	CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1
InChI	InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1

InChI Key

RHJLQMVZXQKJKB-FPHSVDBKSA-N

Smiles

CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](/C=C/S(=O)(=O)c2ccccc2)CCc2ccccc2)CC1

InChI

InChI=1S/C32H38N4O4S/c1-35-20-22-36(23-21-35)32(38)34-30(25-27-13-7-3-8-14-27)31(37)33-28(18-17-26-11-5-2-6-12-26)19-24-41(39,40)29-15-9-4-10-16-29/h2-16,19,24,28,30H,17-18,20-23,25H2,1H3,(H,33,37)(H,34,38)/b24-19+/t28-,30-/m0/s1

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family	-	0.2-100	-	0.2-780	72-100

Targets

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Enzyme Protease Cysteine protease Cysteine protease CA clan Cysteine protease C1A family

0.2-100

0.2-780

72-100

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Carica papaya	-	81	-	-	-
Homo sapiens	-	0.2-5.7	-	80-390	-
Severe acute respiratory syndrome-related coronavirus	-	0.32	-	-	-
Trypanosoma brucei	-	0.35	-	270	-
Trypanosoma brucei brucei	90-180	100	-	-	99
Trypanosoma brucei rhodesiense	-	5-100	-	20-780	72
Trypanosoma cruzi	40-700	0.2-5	-	0.2-220	100

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Carica papaya

Homo sapiens

0.2-5.7

80-390

Severe acute respiratory syndrome-related coronavirus

0.32

Trypanosoma brucei

0.35

270

Trypanosoma brucei brucei

90-180

100

Trypanosoma brucei rhodesiense

5-100

20-780

Trypanosoma cruzi

40-700

0.2-5

0.2-220

100

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

K-777

Structure

Pharmacology