UCSF

ZINC01996112

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2004 28 No

Popular Name: MDL-2170 MDL-2170

Find On: PubMed — Wikipedia — Google

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 5.17 8.75 -13.21 2 6 0 85 382.46 10 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-1-E Calpain 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 20 0.38 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CANX-1-E Calpain 1/2 (cluster #1 Of 1), Eukaryotic Eukaryotes 10 0.40 Binding ≤ 10μM
CATB-1-E Cathepsin B (cluster #1 Of 6), Eukaryotic Eukaryotes 25 0.38 Binding ≤ 10μM
CATL1-1-E Cathepsin L (cluster #1 Of 5), Eukaryotic Eukaryotes 1270 0.29 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 40 0.37 Binding ≤ 10μM
Q3HTL5-1-E Falcipain 2B (cluster #1 Of 1), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
Q9N6S8-1-E Falcipain 2 (cluster #1 Of 2), Eukaryotic Eukaryotes 5000 0.27 Binding ≤ 10μM
CAN1-1-E Calpain 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 700 0.31 Functional ≤ 10μM
Z100494-1-O C2C12 (Myoblast Cells) (cluster #1 Of 1), Other Other 10000 0.25 Binding ≤ 10μM
Z50425-3-O Plasmodium Falciparum (cluster #3 Of 22), Other Other 3981 0.27 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 10 0.40 Binding ≤ 1μM
CAN1_PIG P35750 Calpain 1, Pig 10 0.40 Binding ≤ 1μM
CANX_CHICK P00789 Calpain 1/2, Chick 10 0.40 Binding ≤ 1μM
CAN2_CHICK Q92178 Calpain 2, Chick 10 0.40 Binding ≤ 1μM
CAN2_HUMAN P17655 Calpain 2, Human 350 0.32 Binding ≤ 1μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 40 0.37 Binding ≤ 1μM
CPNS1_PIG P04574 Calpain Small Subunit 1, Pig 20 0.38 Binding ≤ 1μM
CATB_HUMAN P07858 Cathepsin B, Human 100 0.35 Binding ≤ 1μM
Z100494 Z100494 C2C12 (Myoblast Cells) 10000 0.25 Binding ≤ 10μM
CAN1_HUMAN P07384 Calpain 1, Human 10 0.40 Binding ≤ 10μM
CAN1_MOUSE O35350 Calpain 1, Mouse 10000 0.25 Binding ≤ 10μM
CAN1_PIG P35750 Calpain 1, Pig 10 0.40 Binding ≤ 10μM
CANX_CHICK P00789 Calpain 1/2, Chick 10 0.40 Binding ≤ 10μM
CAN2_HUMAN P17655 Calpain 2, Human 350 0.32 Binding ≤ 10μM
CAN2_CHICK Q92178 Calpain 2, Chick 10 0.40 Binding ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 40 0.37 Binding ≤ 10μM
CPNS1_PIG P04574 Calpain Small Subunit 1, Pig 20 0.38 Binding ≤ 10μM
CPNS1_MOUSE O88456 Calpain Small Subunit 1, Mouse 10000 0.25 Binding ≤ 10μM
CATB_HUMAN P07858 Cathepsin B, Human 100 0.35 Binding ≤ 10μM
CATL1_HUMAN P07711 Cathepsin L, Human 1270 0.29 Binding ≤ 10μM
Q9N6S8_PLAFA Q9N6S8 Falcipain 2, Plafa 5000 0.27 Binding ≤ 10μM
Q3HTL5_PLAFA Q3HTL5 Falcipain 2B, Plafa 5000 0.27 Binding ≤ 10μM
CAN1_HUMAN P07384 Calpain 1, Human 700 0.31 Functional ≤ 10μM
CAN2_HUMAN P17655 Calpain 2, Human 700 0.31 Functional ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 700 0.31 Functional ≤ 10μM
Z50425 Z50425 Plasmodium Falciparum 3162.27766 0.28 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Assembly of collagen fibrils and other multimeric structures
Collagen degradation
Degradation of the extracellular matrix
Endosomal/Vacuolar pathway
MHC class II antigen presentation
Trafficking and processing of endosomal TLR

Analogs ( Draw Identity 99% 90% 80% 70% )