UCSF

ZINC12404913

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 13th, 2008 15 Yes

Popular Name: 5-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-amine 5-methyl-5,6,7,8-tetrahydro[1]be…

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CAS Number: 944770-29-0

Other Names:

MFCD09757971

QA-1452

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) 2.16 -2.33 -7.45 2 3 0 52 219.313 0 ↓
Lo Low (pH 4.5-6) 2.16 -2.17 -27.19 3 3 1 53 220.321 0 ↓
Lo Low (pH 4.5-6) 2.16 -8.05 -28.08 3 3 1 53 220.321 0 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
LIMK1-1-E LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 2700 0.52 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIMK1_HUMAN P53667 LIM Domain Kinase 1, Human 2700 0.52 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
EPHB-mediated forward signaling
Regulation of actin dynamics for phagocytic cup formation
Sema3A PAK dependent Axon repulsion
Sema4D induced cell migration and growth-cone collapse

Rings

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