UCSF

ZINC00006651

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2005 13 No

Popular Name: 3-(4-Iodophenyl)-2-mercapto-(z)-2-propenoic acid 3-(4-Iodophenyl)-2-mercapto-(z)-…

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CAS Number: 179528-45-1

Other Names:

MFCD00949076

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) 2.88 -1.78 -42.84 0 2 -1 40 305.116 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CAN1-2-E Calpain 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
CAN2-1-E Calpain 2 (cluster #1 Of 1), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
CPNS1-2-E Calpain Small Subunit 1 (cluster #2 Of 2), Eukaryotic Eukaryotes 400 0.69 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CAN1_HUMAN P07384 Calpain 1, Human 400 0.69 Binding ≤ 1μM
CAN2_HUMAN P17655 Calpain 2, Human 400 0.69 Binding ≤ 1μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 400 0.69 Binding ≤ 1μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 400 0.69 Binding ≤ 1μM
CAN1_HUMAN P07384 Calpain 1, Human 400 0.69 Binding ≤ 10μM
CAN2_HUMAN P17655 Calpain 2, Human 400 0.69 Binding ≤ 10μM
CPNS1_HUMAN P04632 Calpain Small Subunit 1, Human 400 0.69 Binding ≤ 10μM
CPNS1_RAT Q64537 Calpain Small Subunit 1, Rat 400 0.69 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Degradation of the extracellular matrix

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

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