UCSF

ZINC34054213

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 9th, 2009 25 Yes

Popular Name: 3-[[2-(1-ethylpropylamino)-3,4-dioxo-cyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethyl-benzamide 3-[[2-(1-ethylpropylamino)-3,4-d…

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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) 3.40 -0.13 -23.12 3 7 0 106 345.399 5 ↓
Hi High (pH 8-9.5) 3.40 0.8 -71.52 2 7 -1 109 344.391 5 ↓
Hi High (pH 8-9.5) 3.40 0.96 -120.28 1 7 -2 111 343.383 5 ↓
Mid Mid (pH 6-8) 3.24 2.18 -106.73 5 7 2 105 347.415 7 ↓
Mid Mid (pH 6-8) 3.24 3.97 -50.62 3 7 0 105 345.399 7 ↓
Mid Mid (pH 6-8) 3.43 3.54 -39.48 3 7 0 107 345.399 6 ↓
Lo Low (pH 4.5-6) 3.40 1.28 -109.44 5 7 2 109 347.415 5 ↓
Lo Low (pH 4.5-6) 3.40 -0.22 -39.83 4 7 1 107 346.407 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
CXCR2-1-E Interleukin-8 Receptor B (cluster #1 Of 2), Eukaryotic Eukaryotes 5 0.46 Binding ≤ 10μM
CXCR2-3-E C-X-C Chemokine Receptor Type 2 (cluster #3 Of 3), Eukaryotic Eukaryotes 19 0.43 Functional ≤ 10μM
Z80088-1-O CHO (Ovarian Cells) (cluster #1 Of 4), Other Other 19 0.43 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.46 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 5 0.46 Binding ≤ 10μM
Z80088 Z80088 CHO (Ovarian Cells) 19.1 0.43 Functional ≤ 10μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 19.1 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% )