UCSF

ZINC00005691

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Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 22 Yes

Popular Name: 6-Chloro-1-(phenylsulfonyl)-1H-indole-3-carboxamide 6-Chloro-1-(phenylsulfonyl)-1H-i…

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CAS Number: 148472-83-7

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) 2.64 3.6 -17.99 3 5 0 93 334.784 3 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Q72547-1-V Human Immunodeficiency Virus Type 1 Reverse Transcriptase (cluster #1 Of 6), Viral Viruses 25 0.48 Binding ≤ 10μM
Q72874-1-V Human Immunodeficiency Virus Type 1 Protease (cluster #1 Of 3), Viral Viruses 71 0.45 Binding ≤ 10μM
Z50607-1-O Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other Other 8000 0.32 Functional ≤ 10μM
Z80052-1-O C8166 (Leukemic T-cells) (cluster #1 Of 3), Other Other 900 0.38 Functional ≤ 10μM
Z80295-8-O MT4 (Lymphocytes) (cluster #8 Of 8), Other Other 8000 0.32 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 116 0.44 Binding ≤ 1μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 25 0.48 Binding ≤ 1μM
Q72874_9HIV1 Q72874 Human Immunodeficiency Virus Type 1 Protease, 9hiv1 116 0.44 Binding ≤ 10μM
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 25 0.48 Binding ≤ 10μM
Z80052 Z80052 C8166 (Leukemic T-cells) 7 0.52 Functional ≤ 10μM
Z50607 Z50607 Human Immunodeficiency Virus 1 1 0.57 Functional ≤ 10μM
Z80295 Z80295 MT4 (Lymphocytes) 1 0.57 Functional ≤ 10μM

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