UCSF

ZINC13473198

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 20th, 2008 22 No

Popular Name: Acetamide, N-[2-(2-iodo-5-methoxy-1-methyl-4-nitro-1H-indol-3-yl)ethyl]- Acetamide, N-[2-(2-iodo-5-methox…

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CAS Number: 431074-90-7

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) 2.61 6.91 -19.59 1 7 0 89 417.203 5 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
MT3-1-E Metallothionein-3 (cluster #1 Of 1), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
MTR1A-1-E Melatonin Receptor 1A (cluster #1 Of 2), Eukaryotic Eukaryotes 1880 0.36 Binding ≤ 10μM
MTR1B-1-E Melatonin Receptor 1B (cluster #1 Of 2), Eukaryotic Eukaryotes 39 0.47 Binding ≤ 10μM
NQO2-1-E Quinone Reductase 2 (cluster #1 Of 4), Eukaryotic Eukaryotes 0 0.00 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 39 0.47 Binding ≤ 1μM
MT3_HUMAN P25713 Metallothionein-3, Human 0.3 0.61 Binding ≤ 1μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 0.128824955 0.63 Binding ≤ 1μM
MTR1A_HUMAN P48039 Melatonin Receptor 1A, Human 1880 0.36 Binding ≤ 10μM
MTR1B_HUMAN P49286 Melatonin Receptor 1B, Human 39 0.47 Binding ≤ 10μM
MT3_HUMAN P25713 Metallothionein-3, Human 0.3 0.61 Binding ≤ 10μM
NQO2_HUMAN P16083 Quinone Reductase 2, Human 0.128824955 0.63 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class A/1 (Rhodopsin-like receptors)
G alpha (i) signalling events

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

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