ZINC 12

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ZINC Item

Suppliers, Protomers, & Similar Substances

12402449

Analogs

34362968
38206911

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-A87202308-001-01-2 BRD-A87202308-001-01-2

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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)	4.24	9.1	-8.59	0	2	0	26	270.372	2	↓ MOL2 SDF SMILES Flexibase

13282636

Analogs

16920656

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,4S)-3-(hydroxymethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3E,4S)-3-(hydroxymethylene)-…

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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)	1.37	4.92	-51.06	0	2	-1	40	179.239	0	↓ MOL2 SDF SMILES Flexibase

13403889

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[(hydroxy-phenyl-amino)methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[(hydroxy-phenyl-am…

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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)	3.42	9.61	-10.41	1	3	0	41	271.36	2	↓ MOL2 SDF SMILES Flexibase

13403902

Analogs

25758553
25758557

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-(anilinomethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-(anilinomethylene)-…

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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)	3.49	9.07	-7.14	1	2	0	29	255.361	2	↓ MOL2 SDF SMILES Flexibase

13403907

Analogs

25758553
25758557

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-(anilinomethylene)-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-(anilinomethylene)-…

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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)	3.49	9.07	-7.17	1	2	0	29	255.361	2	↓ MOL2 SDF SMILES Flexibase

13403912

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-[[(4-chlorophenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-[[(4-chlorophenyl)a…

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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)	4.17	9.59	-6.8	1	2	0	29	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403917

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[[(4-chlorophenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[[(4-chlorophenyl)a…

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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)	4.17	9.59	-6.81	1	2	0	29	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403922

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [phenyl-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]amino] [phenyl-[(Z)-[(1R,4S)-4,7,7-trim…

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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)	5.46	16.32	-11.38	0	7	0	92	420.465	6	↓ MOL2 SDF SMILES Flexibase

13403927

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[(chloro-phenyl-amino)methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[(chloro-phenyl-ami…

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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)	4.31	10.52	-9.87	0	2	0	20	289.806	2	↓ MOL2 SDF SMILES Flexibase

13403932

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-[[(4-hydroxyphenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-[[(4-hydroxyphenyl)…

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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)	3.01	6.21	-8.56	2	3	0	49	271.36	2	↓ MOL2 SDF SMILES Flexibase

13403939

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-[[(4-hydroxyphenyl)amino]methylene]-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-[[(4-hydroxyphenyl)…

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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)	3.01	6.21	-8.53	2	3	0	49	271.36	2	↓ MOL2 SDF SMILES Flexibase

13403961

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (NZ,2Z)-N'-anilino-N-phenylimino-2-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]acetamidine (NZ,2Z)-N'-anilino-N-phenylimino…

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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)	7.10	13.31	-13.46	1	5	0	66	386.499	5	↓ MOL2 SDF SMILES Flexibase

13404051

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl-[(Z)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]ammonium trimethyl-[(Z)-[(1S,4R)-4,7,7-tr…

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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)	-1.94	9.39	-29.78	0	2	1	17	222.352	1	↓ MOL2 SDF SMILES Flexibase

13404056

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: trimethyl-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]ammonium trimethyl-[(Z)-[(1R,4S)-4,7,7-tr…

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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)	-1.94	9.41	-29.44	0	2	1	17	222.352	1	↓ MOL2 SDF SMILES Flexibase

13404071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-(1,2,4-benzotriazin-3-ylmethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-(1,2,4-benzotriazin…

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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)	3.37	8.79	-15.9	0	4	0	56	293.37	1	↓ MOL2 SDF SMILES Flexibase

13404077

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-3-(1,2,4-benzotriazin-3-ylmethylene)-1,7,7-trimethyl-norbornan-2-one (1S,3Z,4R)-3-(1,2,4-benzotriazin…

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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)	3.37	8.72	-16.23	0	4	0	56	293.37	1	↓ MOL2 SDF SMILES Flexibase

13404083

Analogs

31361289

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-1,7,7-trimethyl-3-(3-phenylpropylidene)norbornan-2-one (1R,3Z,4S)-1,7,7-trimethyl-3-(3-…

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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)	4.67	11.45	-6.98	0	1	0	17	268.4	3	↓ MOL2 SDF SMILES Flexibase

13404089

Analogs

31361289

Draw Identity 99% 90% 80% 70%

Popular Name: (1S,3Z,4R)-1,7,7-trimethyl-3-(3-phenylpropylidene)norbornan-2-one (1S,3Z,4R)-1,7,7-trimethyl-3-(3-…

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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)	4.67	11.45	-6.92	0	1	0	17	268.4	3	↓ MOL2 SDF SMILES Flexibase

13404095

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	5.49	15.51	-10.63	0	3	0	43	388.507	6	↓ MOL2 SDF SMILES Flexibase

13404099

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: phenyl phenyl

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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)	5.49	15.34	-10.4	0	3	0	43	388.507	6	↓ MOL2 SDF SMILES Flexibase

13404103

Analogs

11544809

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]acetic (2E)-2-[(1S,4R)-4,7,7-trimethyl-…

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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)	1.59	7.73	-59.98	0	3	-1	57	207.249	1	↓ MOL2 SDF SMILES Flexibase

13404133

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2R,3E)-2-benzyl-3-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]propanoic (2R,3E)-2-benzyl-3-[(1S,4R)-4,7,…

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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)	3.77	11.92	-58.61	0	3	-1	57	311.401	4	↓ MOL2 SDF SMILES Flexibase

13404137

Analogs

4266241
4266242

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-N,N-diethyl-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]acetamide (2Z)-N,N-diethyl-2-[(1S,4R)-4,7,…

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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)	2.45	9.85	-15.29	0	3	0	37	263.381	3	↓ MOL2 SDF SMILES Flexibase

13404141

Analogs

34597596
39236790
39236797
39236798
4266244

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-butylidene-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-butylidene-1,7,7-tr…

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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)	4.02	8.43	-5.23	0	1	0	17	206.329	2	↓ MOL2 SDF SMILES Flexibase

13404156

Analogs

11544824

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]acetamide (2E)-2-[(1S,4R)-4,7,7-trimethyl-…

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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)	1.08	4.48	-15.17	2	3	0	60	207.273	1	↓ MOL2 SDF SMILES Flexibase

13404167

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-N-carbamoyl-2-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]acetamide (2E)-N-carbamoyl-2-[(1S,4R)-4,7,…

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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)	0.73	4.15	-26.74	3	5	0	89	250.298	1	↓ MOL2 SDF SMILES Flexibase

13404177

Analogs

33939015

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-2-[(E)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]butanedioic (2R)-2-[(E)-[(1S,4R)-4,7,7-trime…

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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)	1.48	9.09	-143.68	0	5	-2	97	278.304	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	7.1	-62.71	1	5	-1	94	279.312	4	↓ MOL2 SDF SMILES Flexibase
Lo Low (pH 4.5-6)	1.48	7.31	-52.96	1	5	-1	94	279.312	4	↓ MOL2 SDF SMILES Flexibase

13404181

Analogs

34597596
39236790
39236797
39236798
4266244

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-1,7,7-trimethyl-3-pentylidene-norbornan-2-one (1R,3Z,4S)-1,7,7-trimethyl-3-pen…

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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)	4.53	9.21	-5.16	0	1	0	17	220.356	3	↓ MOL2 SDF SMILES Flexibase

13404185

Analogs

39236797
39236798

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-3-hexylidene-1,7,7-trimethyl-norbornan-2-one (1R,3Z,4S)-3-hexylidene-1,7,7-tr…

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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)	5.03	10	-5.1	0	1	0	17	234.383	4	↓ MOL2 SDF SMILES Flexibase

13404189

Analogs

39047983

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-1,7,7-trimethyl-3-(4-methylpentylidene)norbornan-2-one (1R,3Z,4S)-1,7,7-trimethyl-3-(4-…

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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)	4.51	9.82	-4.84	0	1	0	17	234.383	3	↓ MOL2 SDF SMILES Flexibase

13404192

Analogs

4266286
4266287

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3Z,4S)-1,7,7-trimethyl-3-propylidene-norbornan-2-one (1R,3Z,4S)-1,7,7-trimethyl-3-pro…

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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)	3.23	7.65	-5.2	0	1	0	17	192.302	1	↓ MOL2 SDF SMILES Flexibase

13405113

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]benzamide N-[(Z)-[(1S,4R)-4,7,7-trimethyl-…

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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)	2.82	8.62	-7.46	1	3	0	46	283.371	2	↓ MOL2 SDF SMILES Flexibase

13405117

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: N-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]benzamide N-[(Z)-[(1R,4S)-4,7,7-trimethyl-…

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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)	2.82	8.63	-7.46	1	3	0	46	283.371	2	↓ MOL2 SDF SMILES Flexibase

13405121

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(Z)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]amino]benzoic 2-[[(Z)-[(1S,4R)-4,7,7-trimethyl…

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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)	3.53	9.67	-49.01	1	4	-1	69	298.362	3	↓ MOL2 SDF SMILES Flexibase

13405125

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]amino]benzoic 2-[[(Z)-[(1R,4S)-4,7,7-trimethyl…

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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)	3.53	9.67	-49.09	1	4	-1	69	298.362	3	↓ MOL2 SDF SMILES Flexibase

13405926

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,4S)-1,7,7-trimethyl-3-[[(4-nitrophenyl)amino]methylene]norbornan-2-one (1R,3E,4S)-1,7,7-trimethyl-3-[[(…

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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)	3.45	9.78	-10.67	1	5	0	75	300.358	3	↓ MOL2 SDF SMILES Flexibase

13405939

Analogs

4267067

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,4S)-3-(diethylaminomethylene)-1,7,7-trimethyl-norbornan-2-one (1R,4S)-3-(diethylaminomethylene…

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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)	2.79	8.41	-5.44	0	2	0	20	235.371	3	↓ MOL2 SDF SMILES Flexibase

13405943

Analogs

39738186
12410187

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,4S)-1,7,7-trimethyl-3-(1-piperidylmethylene)norbornan-2-one (1R,3E,4S)-1,7,7-trimethyl-3-(1-…

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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)	2.94	8.93	-6.06	0	2	0	20	247.382	1	↓ MOL2 SDF SMILES Flexibase

13405950

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1R,3E,4S)-3-(3,4-dihydro-2H-quinolin-1-ylmethylene)-1,7,7-trimethyl-norbornan-2-one (1R,3E,4S)-3-(3,4-dihydro-2H-qui…

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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)	4.24	11.27	-6.26	0	2	0	20	295.426	1	↓ MOL2 SDF SMILES Flexibase

13405954

Analogs

4235391

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Popular Name: N-[4-[[(Z)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]amino]phenyl]acetamide N-[4-[[(Z)-[(1S,4R)-4,7,7-trimet…

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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)	2.71	8.1	-12.11	2	4	0	58	312.413	3	↓ MOL2 SDF SMILES Flexibase

56897589

Analogs

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Popular Name: ECAMSULE TRIETHANOLAMINE ECAMSULE TRIETHANOLAMINE

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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)	-0.50	9.49	-139.16	0	8	-2	149	560.69	6	↓ MOL2 SDF SMILES Flexibase

16578198

Analogs

16578201
6550786

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-N'-[(Z)-[(1S,4R)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]benzohydrazide 2-hydroxy-N'-[(Z)-[(1S,4R)-4,7,7…

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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)	3.07	6.58	-19.46	3	5	0	78	314.385	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.43	-51.87	2	5	-1	81	313.377	3	↓ MOL2 SDF SMILES Flexibase

16578201

Analogs

16578198
6550786

Draw Identity 99% 90% 80% 70%

Popular Name: 2-hydroxy-N'-[(Z)-[(1R,4S)-4,7,7-trimethyl-3-oxo-norbornan-2-ylidene]methyl]benzohydrazide 2-hydroxy-N'-[(Z)-[(1R,4S)-4,7,7…

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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)	3.07	6.58	-19.5	3	5	0	78	314.385	3	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	3.07	7.43	-51.88	2	5	-1	81	313.377	3	↓ MOL2 SDF SMILES Flexibase

16578204

Analogs

16578207

Draw Identity 99% 90% 80% 70%

Popular Name: 1,7,7-trimethyl-3-[(2-pyrimidinylsulfanyl)methylene]bicyclo[2.2.1]heptan-2-one 1,7,7-trimethyl-3-[(2-pyrimidiny…

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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)	2.96	7.81	-11.66	0	3	0	43	274.389	2	↓ MOL2 SDF SMILES Flexibase

16578207

Analogs

16578204

Draw Identity 99% 90% 80% 70%

Popular Name: 1,7,7-trimethyl-3-[(2-pyrimidinylsulfanyl)methylene]bicyclo[2.2.1]heptan-2-one 1,7,7-trimethyl-3-[(2-pyrimidiny…

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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)	2.96	7.81	-11.64	0	3	0	43	274.389	2	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

ring.id = 101183
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 = 101183 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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<div id="zinc-link"></div>
<script type="text/javascript" src="//zinc12.docking.org/js/embed.js"></script>
<script type="text/javascript">
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