ZINC 12

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
NANH-1-B	Sialidase (cluster #1 Of 1), Bacterial	Bacteria	8000	0.34	Binding ≤ 10μM
ABCG2-1-E	ATP-binding Cassette Sub-family G Member 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6200	0.35	Binding ≤ 10μM
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 1), Eukaryotic	Eukaryotes	28	0.50	Binding ≤ 10μM
ALDR-1-E	Aldose Reductase (cluster #1 Of 5), Eukaryotic	Eukaryotes	1330	0.39	Binding ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	47	0.49	Binding ≤ 10μM
DHB1-1-E	Estradiol 17-beta-dehydrogenase 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1050	0.40	Binding ≤ 10μM
DHB2-1-E	Estradiol 17-beta-dehydrogenase 2 (cluster #1 Of 2), Eukaryotic	Eukaryotes	360	0.43	Binding ≤ 10μM
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
GSK3B-7-E	Glycogen Synthase Kinase-3 Beta (cluster #7 Of 7), Eukaryotic	Eukaryotes	3500	0.36	Binding ≤ 10μM
LOX15-1-E	Arachidonate 15-lipoxygenase (cluster #1 Of 5), Eukaryotic	Eukaryotes	2200	0.38	Binding ≤ 10μM
LOX5-1-E	Arachidonate 5-lipoxygenase (cluster #1 Of 6), Eukaryotic	Eukaryotes	2700	0.37	Binding ≤ 10μM
MDR3-1-E	P-glycoprotein 3 (cluster #1 Of 2), Eukaryotic	Eukaryotes	6700	0.34	Binding ≤ 10μM
MRP1-1-E	Multidrug Resistance-associated Protein 1 (cluster #1 Of 1), Eukaryotic	Eukaryotes	2400	0.37	Binding ≤ 10μM
NOX4-1-E	NADPH Oxidase 4 (cluster #1 Of 1), Eukaryotic	Eukaryotes	1200	0.39	Binding ≤ 10μM
Q965D6-1-E	3-oxoacyl-acyl-carrier Protein Reductase (cluster #1 Of 2), Eukaryotic	Eukaryotes	4000	0.36	Binding ≤ 10μM
XDH-2-E	Xanthine Dehydrogenase (cluster #2 Of 2), Eukaryotic	Eukaryotes	1060	0.40	Binding ≤ 10μM
ANDR-1-E	Androgen Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	9700	0.33	Functional ≤ 10μM
CP1A1-1-E	Cytochrome P450 1A1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	750	0.41	ADME/T ≤ 10μM
CP1A2-1-E	Cytochrome P450 1A2 (cluster #1 Of 3), Eukaryotic	Eukaryotes	716	0.41	ADME/T ≤ 10μM
CP1B1-1-E	Cytochrome P450 1B1 (cluster #1 Of 3), Eukaryotic	Eukaryotes	43	0.49	ADME/T ≤ 10μM
CP2C9-1-E	Cytochrome P450 2C9 (cluster #1 Of 3), Eukaryotic	Eukaryotes	6000	0.35	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	2.17	-0.82	-11.52	4	6	0	111	286.239	1	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.43	-0.55	-41.88	3	6	-1	114	285.231	1	↓ MOL2 SDF SMILES Flexibase

57645

Analogs

6582528
39119560
38933

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Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AA1R-2-E	Adenosine A1 Receptor (cluster #2 Of 4), Eukaryotic	Eukaryotes	8800	0.34	Binding ≤ 10μM
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	1400	0.39	Functional ≤ 10μM
Z104301-4-O	GABA-A Receptor; Anion Channel (cluster #4 Of 8), Other	Other	1480	0.39	Binding ≤ 10μM
Z81020-7-O	HepG2 (Hepatoblastoma Cells) (cluster #7 Of 8), Other	Other	8000	0.34	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.90	2.24	-12.55	0	2	0	30	272.303	1	↓ MOL2 SDF SMILES Flexibase

1530818

Analogs

1693568
1758808

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Popular Name: BENZO[A]PYRENE BENZO[A]PYRENE

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-2-E	Aryl Hydrocarbon Receptor (cluster #2 Of 3), Eukaryotic	Eukaryotes	5	0.58	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	6.01	12	-9.02	0	0	0	0	252.316	0	↓ MOL2 SDF SMILES Flexibase

13559451

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BIO-ACETOXIME BIO-ACETOXIME

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Vendors

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
GSK3A-1-E	Glycogen Synthase Kinase-3 Alpha (cluster #1 Of 3), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
GSK3B-1-E	Glycogen Synthase Kinase-3 Beta (cluster #1 Of 7), Eukaryotic	Eukaryotes	10	0.45	Binding ≤ 10μM
AHR-3-E	Aryl Hydrocarbon Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	160	0.38	Functional ≤ 10μM
Z104294-1-O	Cyclin-dependent Kinase 5/CDK5 Activator 1 (cluster #1 Of 2), Other	Other	2400	0.31	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.44	8.71	-20.44	2	6	0	87	398.216	2	↓ MOL2 SDF SMILES Flexibase

57691

Analogs

Draw Identity 99% 90% 80% 70%

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Vendors

Indofine
- M-405
TimTec
- ST50309232

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-1-E	Aryl Hydrocarbon Receptor (cluster #1 Of 3), Eukaryotic	Eukaryotes	270	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.91	2.47	-14.42	0	3	0	39	302.329	2	↓ MOL2 SDF SMILES Flexibase

13783199

Analogs

5934684

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Popular Name: Indigo Indigo

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And 7 More

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
AHR-3-E	Aryl Hydrocarbon Receptor (cluster #3 Of 3), Eukaryotic	Eukaryotes	1700	0.40	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 (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	3.81	3.29	-81.31	4	4	2	69	264.284	0	↓ MOL2 SDF SMILES Flexibase
Ref Reference (pH 7)	2.86	6.53	-9.58	2	4	0	70	262.268	1	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	2.86	4.31	-10.02	2	4	0	66	262.268	1	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

annotation.name = AHR_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 'AHR\\_HUMAN' AND c.purchasable IN (1,2,4,5)    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?annotation.name=AHR_HUMAN&filter.purchasability=purchasable

Embed Link to Results

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    window.zinc.embed('zinc-link', {
        "annotation.name": "AHR_HUMAN"        

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