UCSF

ZINC36379693

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 28th, 2009 28 Yes

Popular Name: methyl 3-[({4-[(phenylcarbamoyl)amino]phenyl}amino)methyl]benzoate methyl 3-[({4-[(phenylcarbamoyl)…

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CAS Number: 1173492-88-0

Other Names:

MFCD12912892

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) 4.55 8.93 -14.53 3 6 0 79 375.428 7 ↓

Vendor Notes

Note Type Comments Provided By
MP 204 - 206 Enamine Building Blocks
MP 204...206 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
HIF1A-1-E Hypoxia-inducible Factor 1-alpha (cluster #1 Of 2), Eukaryotic Eukaryotes 7210 0.26 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
HIF1A_HUMAN Q16665 Hypoxia-inducible Factor 1 Alpha, Human 7210 0.26 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Circadian Clock
NOTCH1 Intracellular Domain Regulates Transcription
Oxygen-dependent asparagine hydroxylation of Hypoxia-inducible Factor Alpha
Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha
Regulation of gene expression by Hypoxia-inducible Factor

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

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