UCSF

ZINC34867398

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2009 24 Yes

Popular Name: (R)-3-((6,7,8,9-Tetrahydro-5H-benzo[7]annulen-5-yl)thio)-5-ureidoisothiazole-4-carboxamide (R)-3-((6,7,8,9-Tetrahydro-5H-be…

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CAS Numbers: 900525-26-0 , [900525-26-0]

Other Names:

MFCD17392885

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) 2.66 1.93 -13.14 5 6 0 111 362.48 4 ↓
Mid Mid (pH 6-8) 2.83 1.91 -11.34 5 6 0 114 362.48 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 1 0.53 Binding ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 7 0.48 Functional ≤ 10μM
NTRK1-1-E Nerve Growth Factor Receptor Trk-A (cluster #1 Of 1), Eukaryotic Eukaryotes 17 0.45 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.53 Binding ≤ 1μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 1 0.53 Binding ≤ 10μM
NTRK1_HUMAN P04629 Nerve Growth Factor Receptor Trk-A, Human 7 0.48 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
ARMS-mediated activation
Frs2-mediated activation
NGF-independant TRKA activation
PI3K/AKT activation
PLC-gamma1 signalling
Retrograde neurotrophin signalling
Signalling to p38 via RIT and RIN
Signalling to RAS
Signalling to STAT3
TRKA activation by NGF

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