UCSF

ZINC00110227

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 13 Yes

Popular Name: 6,7-dihydro-5H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-amine 6,7-dihydro-5H-cyclopenta[4,5]th…

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CAS Number: 199277-87-7

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) 1.56 4.78 -7.99 2 3 0 52 191.259 0 ↓
Lo Low (pH 4.5-6) 1.56 0.74 -29.34 3 3 1 53 192.267 0 ↓
Lo Low (pH 4.5-6) 1.56 5.07 -27.96 3 3 1 53 192.267 0 ↓

Vendor Notes

Note Type Comments Provided By
MP 16 - 18 Enamine Building Blocks
MP 16...18 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
LIMK1-1-E LIM Domain Kinase 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 5300 0.57 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
LIMK1_HUMAN P53667 LIM Domain Kinase 1, Human 5300 0.57 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

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

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