UCSF

ZINC13760715

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
June 25th, 2008 33 Yes

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

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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) 2.65 5.86 -18.04 2 9 0 108 471.583 7 ↓
Hi High (pH 8-9.5) 2.65 5.99 -67.2 2 9 0 111 471.583 7 ↓
Hi High (pH 8-9.5) 2.65 5.93 -45.81 1 9 -1 110 470.575 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 3400 0.23 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 3400 0.23 Binding ≤ 10μM

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

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