ZINC 12

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ZINC Item

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69077324

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-cyclopropyl-2-(methylamino)ethyl]quinazolin-4-one 3-[(2R)-2-cyclopropyl-2-(methyla…

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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)	1.70	7.42	-37.77	2	4	1	52	244.318	4	↓ MOL2 SDF SMILES Flexibase

69077328

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-cyclopropyl-2-(methylamino)ethyl]quinazolin-4-one 3-[(2S)-2-cyclopropyl-2-(methyla…

Find On: PubMed — Wikipedia — Google

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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)	1.70	7.05	-45.42	2	4	1	52	244.318	4	↓ MOL2 SDF SMILES Flexibase

69077337

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-cyclopropyl-2-(ethylamino)ethyl]quinazolin-4-one 3-[(2R)-2-cyclopropyl-2-(ethylam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.07	8.49	-36.33	2	4	1	52	258.345	5	↓ MOL2 SDF SMILES Flexibase

69077341

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-cyclopropyl-2-(ethylamino)ethyl]quinazolin-4-one 3-[(2S)-2-cyclopropyl-2-(ethylam…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.07	8.08	-45.08	2	4	1	52	258.345	5	↓ MOL2 SDF SMILES Flexibase

69077362

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-amino-2-cyclopropyl-ethyl]quinazolin-4-one 3-[(2R)-2-amino-2-cyclopropyl-et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.79	6.08	-40.4	3	4	1	63	230.291	3	↓ MOL2 SDF SMILES Flexibase

69077367

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-amino-2-cyclopropyl-ethyl]quinazolin-4-one 3-[(2S)-2-amino-2-cyclopropyl-et…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	0.79	5.78	-50.97	3	4	1	63	230.291	3	↓ MOL2 SDF SMILES Flexibase

69077371

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-cyclopropyl-2-(propylamino)ethyl]quinazolin-4-one 3-[(2R)-2-cyclopropyl-2-(propyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.57	9.24	-36.71	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

69077373

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-cyclopropyl-2-(propylamino)ethyl]quinazolin-4-one 3-[(2S)-2-cyclopropyl-2-(propyla…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	2.57	8.83	-45.87	2	4	1	52	272.372	6	↓ MOL2 SDF SMILES Flexibase

69093086

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2R)-2-cyclopropyl-2-hydroxy-ethyl]quinazolin-4-one 3-[(2R)-2-cyclopropyl-2-hydroxy-…

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Activity (Go SEA)

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)	1.28	5.74	-11.14	1	4	0	55	230.267	3	↓ MOL2 SDF SMILES Flexibase

69093089

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(2S)-2-cyclopropyl-2-hydroxy-ethyl]quinazolin-4-one 3-[(2S)-2-cyclopropyl-2-hydroxy-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	1.28	5.29	-12.45	1	4	0	55	230.267	3	↓ MOL2 SDF SMILES Flexibase

70104142

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1S)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1S)-2…

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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)	3.60	10.27	-8.13	0	3	0	35	290.794	4	↓ MOL2 SDF SMILES Flexibase

70104143

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1R)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1R)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.60	10.12	-9.24	0	3	0	35	290.794	4	↓ MOL2 SDF SMILES Flexibase

70104144

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1S)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1S)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.60	10.12	-9.23	0	3	0	35	290.794	4	↓ MOL2 SDF SMILES Flexibase

70104145

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1R)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1R)-2…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.60	10.25	-9.06	0	3	0	35	290.794	4	↓ MOL2 SDF SMILES Flexibase

70104146

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-3-[(1S)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1S)-2-cyclo…

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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)	3.24	9.89	-10.01	0	3	0	35	276.767	4	↓ MOL2 SDF SMILES Flexibase

70104147

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-3-[(1R)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-(chloromethyl)-3-[(1R)-2-cyclo…

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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)	3.24	9.91	-9.96	0	3	0	35	276.767	4	↓ MOL2 SDF SMILES Flexibase

70104148

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloropropyl]-3-[(1S)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1S)-1-chloropropyl]-3-[(1S)-…

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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)	4.10	10.84	-8.72	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104149

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloropropyl]-3-[(1S)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1R)-1-chloropropyl]-3-[(1S)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	10.94	-7.74	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104150

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloropropyl]-3-[(1R)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1S)-1-chloropropyl]-3-[(1R)-…

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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)	4.10	10.68	-8.75	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104151

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloropropyl]-3-[(1R)-2-cyclopropyl-1-methyl-ethyl]quinazolin-4-one 2-[(1R)-1-chloropropyl]-3-[(1R)-…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	10.82	-8.61	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104152

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1S)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1S)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	11.04	-8.01	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104153

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1R)-1-chloroethyl]-3-[(1R)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-[(1R)-1-chloroethyl]-3-[(1R)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	11.21	-7.93	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104154

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1S)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1S)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	10.86	-8.93	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104155

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1S)-1-chloroethyl]-3-[(1R)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-[(1S)-1-chloroethyl]-3-[(1R)-1…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	4.10	11.19	-8.92	0	3	0	35	304.821	5	↓ MOL2 SDF SMILES Flexibase

70104156

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-3-[(1S)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-(chloromethyl)-3-[(1S)-1-(cycl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.74	10.81	-10.41	0	3	0	35	290.794	5	↓ MOL2 SDF SMILES Flexibase

70104157

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-(chloromethyl)-3-[(1R)-1-(cyclopropylmethyl)propyl]quinazolin-4-one 2-(chloromethyl)-3-[(1R)-1-(cycl…

Find On: PubMed — Wikipedia — Google

Activity (Go SEA)

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)	3.74	10.9	-9.85	0	3	0	35	290.794	5	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 269974
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 = 269974 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

Permalink

//zinc12.docking.org/results/combination?ring.id=269974&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": "269974"        

    });
</script>

ZINC 12

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