UCSF

ZINC13760716

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Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 34 Yes

Popular Name: N-[2-[4-[(3-isopropoxy-2-pyridyl)-methyl-amino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonami N-[2-[4-[(3-isopropoxy-2-pyridyl…

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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) 3.01 6.61 -49.34 3 9 1 109 486.618 7 ↓
Hi High (pH 8-9.5) 3.01 6.68 -67.14 2 9 0 111 485.61 7 ↓
Mid Mid (pH 6-8) 3.01 7.76 -46.32 1 9 -1 110 484.602 7 ↓

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 1400 0.24 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Q72547_9HIV1 Q72547 Human Immunodeficiency Virus Type 1 Reverse Transcriptase, 9hiv1 1400 0.24 Binding ≤ 10μM

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

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