UCSF

ZINC36143776

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 23rd, 2009 25 Yes

Popular Name: 3-[[(4Z)-2,3-dihydroxy-4-phenylimino-cyclobut-2-en-1-ylidene]amino]-2-hydroxy-N-methyl-benzamide 3-[[(4Z)-2,3-dihydroxy-4-phenyli…

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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) 3.58 -0.46 -24.96 4 7 0 115 337.335 3 ↓
Hi High (pH 8-9.5) 3.58 0.32 -47.49 3 7 -1 117 336.327 3 ↓
Hi High (pH 8-9.5) 3.58 0.32 -49.58 3 7 -1 117 336.327 3 ↓
Hi High (pH 8-9.5) 3.58 0.54 -72.52 3 7 -1 117 336.327 3 ↓
Hi High (pH 8-9.5) 3.58 1.33 -128.55 2 7 -2 120 335.319 3 ↓
Hi High (pH 8-9.5) 3.58 1.33 -125.84 2 7 -2 120 335.319 3 ↓

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 22 0.43 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 22 0.43 Binding ≤ 1μM
CXCR2_HUMAN P25025 Interleukin-8 Receptor B, Human 22 0.43 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

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

Rings

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

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