| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| December 11th, 2008 | 38 | Yes |
Popular Name: 3,5-Difluoro-4-iodo-pyridine 3,5-Difluoro-4-iodo-pyridine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 1116099-07-0 , 122536-72-5 , 1249211-32-2 , 1279034-98-8 , 149773-86-4 , 2434-00-6 , 2544-06-1 , 541503-81-5 , 599179-03-0 , 74204-00-5 , 894801-76-4 , [3424-98-4] , [541503-81-5]
(1-Methyl-pyrrolidin-3-ylamino)-acetic acid
(2S,4R)-4-((tert-butoxycarbonyl)amino)pyrrolidine-2-carboxylic acid
(S)-3-Amino-pyrrolidine-1-carboxylic acid benzyl ester
2',4'-Difluoroacetophenone oxime
599179-03-0; D06297; Vicriviroc maleate (USAN)
SCH-351125; MK-4176; SCH-417690
Toluene-4-sulfonic acid 1-benzyl-piperidin-3-ylmethyl ester
| 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) | 3.12 | 11.23 | -50.6 | 1 | 7 | 1 | 63 | 534.647 | 7 | ↓ |
| Hi High (pH 8-9.5) | 3.12 | 9.14 | -9.26 | 0 | 7 | 0 | 62 | 533.639 | 7 | ↓ |
| Hi High (pH 8-9.5) | 1.93 | 11.38 | -50.51 | 3 | 7 | 1 | 74 | 352.466 | 4 | ↓ |
| Mid Mid (pH 6-8) | 3.12 | 10.72 | -47.37 | 1 | 7 | 1 | 63 | 534.647 | 7 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Purity | 95% | Fluorochem |
| Purity | 97% | Fluorochem |
| Purity | 98% | Fluorochem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5-1-E | C-C Chemokine Receptor Type 5 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 3 | 0.31 | Binding ≤ 10μM |
| CCR5-1-E | C-C Chemokine Receptor Type 5 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 3 | 0.31 | Functional ≤ 10μM |
| Z50607-1-O | Human Immunodeficiency Virus 1 (cluster #1 Of 10), Other | Other | 1 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 3 | 0.31 | Binding ≤ 1μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 3 | 0.31 | Binding ≤ 10μM |
| CCR5_HUMAN | P51681 | C-C Chemokine Receptor Type 5, Human | 1.2 | 0.33 | Functional ≤ 10μM |
| Z50607 | Z50607 | Human Immunodeficiency Virus 1 | 0.23 | 0.36 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Binding and entry of HIV virion | |
| Chemokine receptors bind chemokines | |
| G alpha (i) signalling events |
No pre-computed analogs available. Try a structural similarity search.