UCSF

ZINC49792299

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 10th, 2010 29 No

Popular Name: (R)-2-Hydroxy-N,N-dimethyl-3-((2-((1-(5-methylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)benzamide (R)-2-Hydroxy-N,N-dimethyl-3-((2…

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CAS Number: 473727-83-2

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) 1.73 3.67 -17.66 2 8 0 112 397.431 6 ↓
Mid Mid (pH 6-8) 1.73 3.61 -19.86 2 8 0 112 397.431 6 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 36 0.36 Binding ≤ 10μM
CXCR1-1-E Interleukin-8 Receptor A (cluster #1 Of 1), Eukaryotic Eukaryotes 99 0.34 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.40 Binding ≤ 10μM
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 6 0.40 Binding ≤ 10μM
CXCR1-2-E Interleukin-8 Receptor A (cluster #2 Of 2), Eukaryotic Eukaryotes 16 0.38 Functional ≤ 10μM
CXCR2-3-E C-X-C Chemokine Receptor Type 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 16 0.38 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 18 0.37 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2.6 0.41 Binding ≤ 1μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 18 0.37 Binding ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 2.6 0.41 Binding ≤ 10μM
CXCR1_HUMAN P25024 Interleukin-8 Receptor A, Human 16 0.38 Functional ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 1 0.43 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Chemokine receptors bind chemokines
G alpha (i) signalling events

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

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