ZINC 12

User Information

Not Authenticated — sign in

Active cart: Temporary Cart (0 items)

Navigation

About
- ZINC
- BCIRC
- Irwin Lab
- Shoichet Lab
- UCSF
- Acknowledgements
- Facts
- Usage
Search
- By:
- Text
- Structure
- Properties
- Catalogs
- ZINC
- Targets
- Rings
- Combination
Subsets
- By:
- Catalog
- Property
- Target
- Ring
- Cart
Help
- Introduction
- FAQ
- Scripting/API
- Quick Search
- Problems
- Filtering
- History
Social
- ZINC Fans
- Decoy Club
- DOCK Fans
- Facebook
- Twitter
- Blog
- Linkedin
Quick Search ZINC ID or SMILES

Results
Query Details

Page Size:

Format: Representations: Purchasability:

ZINC Item

Suppliers, Protomers, & Similar Substances

66066322

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3700	0.33	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3700	0.33	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)	1.63	4.47	-47	5	5	1	93	310.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.41	-14.7	4	5	0	92	309.369	4	↓ MOL2 SDF SMILES Flexibase

66066323

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	10	0.49	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3700	0.33	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	10	0.49	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	30	0.46	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3700	0.33	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)	1.63	4.47	-46.93	5	5	1	93	310.377	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	1.63	4.58	-14.87	4	5	0	92	309.369	4	↓ MOL2 SDF SMILES Flexibase

66066324

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.45	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5700	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	5700	0.29	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)	2.38	6.82	-46.87	4	5	1	79	338.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.93	-13.29	3	5	0	78	337.423	5	↓ MOL2 SDF SMILES Flexibase

66066325

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	11	0.45	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	5700	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	11	0.45	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	46	0.41	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	5700	0.29	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)	2.38	6.8	-46.69	4	5	1	79	338.431	5	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.94	-14.36	3	5	0	78	337.423	5	↓ MOL2 SDF SMILES Flexibase

66066326

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.42	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3400	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3400	0.29	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)	2.89	7.61	-46.7	4	5	1	79	352.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.7	-13.14	3	5	0	78	351.45	6	↓ MOL2 SDF SMILES Flexibase

66066327

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	13	0.42	Binding ≤ 10μM
CP3A4-2-E	Cytochrome P450 3A4 (cluster #2 Of 4), Eukaryotic	Eukaryotes	3400	0.29	ADME/T ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	13	0.42	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	38	0.40	Binding ≤ 10μM
CP3A4_HUMAN	P08684	Cytochrome P450 3A4, Human	3400	0.29	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)	2.89	7.61	-46.61	4	5	1	79	352.458	6	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.89	7.7	-14.22	3	5	0	78	351.45	6	↓ MOL2 SDF SMILES Flexibase

66066328

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	91	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	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)	2.61	6.44	-48.88	4	5	1	79	358.849	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.31	-16.18	3	5	0	78	357.841	4	↓ MOL2 SDF SMILES Flexibase

66066329

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	91	0.39	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	91	0.39	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	200	0.38	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)	2.61	6.43	-48.79	4	5	1	79	358.849	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.61	6.52	-16.16	3	5	0	78	357.841	4	↓ MOL2 SDF SMILES Flexibase

66066330

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	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)	2.38	6.58	-46.51	4	5	1	79	338.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.65	-12.64	3	5	0	78	337.423	4	↓ MOL2 SDF SMILES Flexibase

66066331

Analogs

Draw Identity 99% 90% 80% 70%

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A-1-E	Cytochrome P450 17A1 (cluster #1 Of 2), Eukaryotic	Eukaryotes	200	0.38	Binding ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 1μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	Binding ≤ 1μM
CP17A_RAT	P11715	Cytochrome P450 17A1, Rat	200	0.38	Binding ≤ 10μM
CP17A_HUMAN	P05093	Cytochrome P450 17A1, Human	160	0.38	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)	2.38	6.57	-46.43	4	5	1	79	338.431	4	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	2.38	6.67	-13.66	3	5	0	78	337.423	4	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 466223
filter.purchasability = annotated
page.format = targets
page.num = 1

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 hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 466223 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=466223&filter.purchasability=annotated

Embed Link to Results

<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
    window.zinc.embed('zinc-link', {
        "ring.id": "466223"        

    });
</script>

ZINC 12

User Information

Navigation

About

Search

Subsets

Help

Social

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Analogs

Activity (Go SEA)

Physical Representations

Parameters Provided:

Structural Results Found: (before additional filtering)

SQL Query Was

Permalink

Embed Link to Results