UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: Psoralen Psoralen

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 3000 0.55 Binding ≤ 10μM
CP2A6-3-E Cytochrome P450 2A6 (cluster #3 Of 5), Eukaryotic Eukaryotes 600 0.62 ADME/T ≤ 10μM

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) 2.29 6.3 -12.66 0 3 0 43 186.166 0 ↓

Analogs

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Popular Name: Pyrogallol Red Pyrogallol Red

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 10000 0.25 Binding ≤ 10μM

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) 0.10 0.1 -60.91 3 8 -1 148 399.356 2 ↓
Hi High (pH 8-9.5) 0.10 0.83 -107.44 2 8 -2 151 398.348 2 ↓

Analogs

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Popular Name: beta-Mangostin beta-Mangostin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 7500 0.23 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 7600 0.23 Functional ≤ 10μM

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) 6.39 1.56 -10.85 2 6 0 89 424.493 6 ↓

Analogs

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Popular Name: 2-chloro-N-(3,5-dichlorophenyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide 2-chloro-N-(3,5-dichlorophenyl)-…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
ATF1-1-E Activating Transcription Factor 1 (cluster #1 Of 1), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 500 0.40 Binding ≤ 10μM

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) 4.30 0.16 -10.2 1 4 0 54 370.545 3 ↓

Analogs

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Popular Name: Rocaglamide Rocaglamide

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 75 0.27 Binding ≤ 10μM
TF65-1-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 80 0.27 Binding ≤ 10μM

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) 3.49 -1.97 -18.68 2 8 0 97 505.567 6 ↓

Analogs

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Popular Name: Angelicin Angelicin

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 2), Eukaryotic Eukaryotes 2500 0.56 Binding ≤ 10μM
Z80156-12-O HL-60 (Promyeloblast Leukemia Cells) (cluster #12 Of 12), Other Other 900 0.60 Functional ≤ 10μM
Z80164-6-O HT-1080 (Fibrosarcoma Cells) (cluster #6 Of 6), Other Other 2600 0.56 Functional ≤ 10μM
Z80186-5-O K562 (Erythroleukemia Cells) (cluster #5 Of 11), Other Other 1200 0.59 Functional ≤ 10μM
Z80211-5-O LoVo (Colon Adenocarcinoma Cells) (cluster #5 Of 5), Other Other 900 0.60 Functional ≤ 10μM
Z80224-5-O MCF7 (Breast Carcinoma Cells) (cluster #5 Of 14), Other Other 4400 0.54 Functional ≤ 10μM
Z81072-10-O Jurkat (Acute Leukemic T-cells) (cluster #10 Of 10), Other Other 900 0.60 Functional ≤ 10μM

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) 2.29 2.86 -14.35 0 3 0 43 186.166 0 ↓

Analogs

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Popular Name: 1-[[5-methoxy-2-(2-thienyl)quinazolin-4-yl]amino]-3-methyl-3-pyrroline-2,5-quinone 1-[[5-methoxy-2-(2-thienyl)quina…

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Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
IKKA-2-E Inhibitor Of Nuclear Factor Kappa B Kinase Alpha Subunit (cluster #2 Of 3), Eukaryotic Eukaryotes 1300 0.32 Binding ≤ 10μM
IKKB-1-E Inhibitor Of Nuclear Factor Kappa B Kinase Beta Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Binding ≤ 10μM
TF65-1-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #1 Of 3), Eukaryotic Eukaryotes 380 0.35 Binding ≤ 10μM
FOS-1-E Proto-oncogene Protein C-fos (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Functional ≤ 10μM
JUN-1-E Proto-oncogene C-JUN (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Functional ≤ 10μM
NFKB1-1-E Nuclear Factor NF-kappa-B P105 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Functional ≤ 10μM
NFKB2-1-E Nuclear Factor NF-kappa-B P100/p49 Subunits (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Functional ≤ 10μM
TF65-1-E Nuclear Factor NF-kappa-B P65 Subunit (cluster #1 Of 1), Eukaryotic Eukaryotes 8 0.44 Functional ≤ 10μM
Z81072-1-O Jurkat (Acute Leukemic T-cells) (cluster #1 Of 10), Other Other 8 0.44 Functional ≤ 10μM

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) 3.25 7.83 -20.46 1 7 0 86 366.402 4 ↓

Parameters Provided:

annotation.name = NFKB1_HUMAN
anotation.type = B10
page.format = summary
page.num = 1
filter.purchasability = purchasable

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN note AS n ON ci.sub_id_fk=n.sub_id_fk INNER JOIN annotation AS a ON n.anno_id_fk=a.anno_id  WHERE c.free = 1 AND a.short_desc LIKE 'NFKB1\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

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