UCSF

ZINC01605725

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 19 Yes

Popular Name: 2-(2-amino-3-methylbutanamido)-3-phenylpropanoic acid hydrochloride 2-(2-amino-3-methylbutanamido)-3…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 3918-91-0 , 3918-92-1

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) -1.01 -2.02 -70.32 4 5 0 96 264.325 6 ↓

Vendor Notes

Note Type Comments Provided By
MP 209 - 211 Enamine Building Blocks
MP 209...211 Enamine Building Blocks
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks

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 10 0.59 Binding ≤ 10μM
CPNS1-1-E Calpain Small Subunit 1 (cluster #1 Of 2), Eukaryotic Eukaryotes 10 0.59 Binding ≤ 10μM
S15A2-1-E Solute Carrier Family 15 Member 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 3800 0.40 ADME/T ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_RAT P97571 Calpain 1, Rat 10 0.59 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 11 0.59 Binding ≤ 1μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 10 0.59 Binding ≤ 1μM
CAN1_RAT P97571 Calpain 1, Rat 10 0.59 Binding ≤ 10μM
CAN1_HUMAN P07384 Calpain 1, Human 11 0.59 Binding ≤ 10μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 10 0.59 Binding ≤ 10μM
S15A2_HUMAN Q16348 Solute Carrier Family 15 Member 2, Human 3800 0.40 ADME/T ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix
Proton/oligonucleotide cotransporters

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

No pre-computed analogs available. Try a structural similarity search.