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ZINC Item

Suppliers, Protomers, & Similar Substances

31623410

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-1,3,3-trimethyl-2-[(2E)-2-(1-methyl-2-phenyl-indol-1-ium-3-ylidene)ethylidene]indoline (2Z)-1,3,3-trimethyl-2-[(2E)-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)	3.66	16.57	-22.45	0	2	1	7	391.538	2	↓ MOL2 SDF SMILES Flexibase

33444724

Analogs

3478982

Draw Identity 99% 90% 80% 70%

Popular Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3Z)-2-oxo-3-(1,3,3-trimethylin…

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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)	5.01	12.23	-12.77	0	5	0	60	392.48	5	↓ MOL2 SDF SMILES Flexibase

34894460

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1E,3E,5Z)-5-indolin-2-ylidenepenta-1,3-dienyl]-3H-indole 2-[(1E,3E,5Z)-5-indolin-2-yliden…

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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)	5.08	11.69	-9.72	1	2	0	24	298.389	3	↓ MOL2 SDF SMILES Flexibase

34894461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z,3Z,5E)-5-indolin-2-ylidenepenta-1,3-dienyl]-3H-indole 2-[(1Z,3Z,5E)-5-indolin-2-yliden…

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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)	5.08	11.97	-9.6	1	2	0	24	298.389	3	↓ MOL2 SDF SMILES Flexibase

34894462

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(1Z,3E,5E)-5-indolin-2-ylidenepenta-1,3-dienyl]-3H-indole 2-[(1Z,3E,5E)-5-indolin-2-yliden…

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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)	5.08	12.15	-9.26	1	2	0	24	298.389	3	↓ MOL2 SDF SMILES Flexibase

34894463

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(E,3Z)-3-indolin-2-ylideneprop-1-enyl]-3H-indole 2-[(E,3Z)-3-indolin-2-ylidenepro…

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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)	4.56	10.11	-8.73	1	2	0	24	272.351	2	↓ MOL2 SDF SMILES Flexibase

34894464

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z,3E)-3-indolin-2-ylideneprop-1-enyl]-3H-indole 2-[(Z,3E)-3-indolin-2-ylidenepro…

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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)	4.56	10.71	-8.15	1	2	0	24	272.351	2	↓ MOL2 SDF SMILES Flexibase

45411807

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3Z)-2-oxo-3-(1,3,3-trimethylin…

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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)	3.83	14.67	-25.96	0	8	0	95	457.486	6	↓ MOL2 SDF SMILES Flexibase

45415732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (3Z)-1-[[4-cyclopropyl-5-(2-thienylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-3-(1,3,3-trimethylindolin-2- (3Z)-1-[[4-cyclopropyl-5-(2-thie…

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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)	5.20	15.37	-15.23	0	5	0	51	450.633	7	↓ MOL2 SDF SMILES Flexibase

35502317

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3Z)-2-oxo-3-(1,3,3-trimethylin…

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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)	4.30	11.8	-18.6	0	8	0	93	498.601	8	↓ MOL2 SDF SMILES Flexibase

35637651

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propoxy]benzonitrile 2-[(3Z)-2-oxo-3-(1,3,3-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)	4.19	12.19	-18.01	0	4	0	53	332.403	4	↓ MOL2 SDF SMILES Flexibase

35637655

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3Z)-2-oxo-3-(1,3,3-trimethylin…

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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)	3.90	8.37	-15.89	2	7	0	107	448.928	6	↓ MOL2 SDF SMILES Flexibase

17970461

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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)	5.19	12.44	-12.33	0	5	0	56	401.409	7	↓ MOL2 SDF SMILES Flexibase

11535946

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 3-Oxo-4-(1,3,3-trimethyl-1,3-dihydro-indol-2-ylidene)-butyronitrile 3-Oxo-4-(1,3,3-trimethyl-1,3-dih…

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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)	2.26	8.73	-14.72	0	3	0	44	240.306	2	↓ MOL2 SDF SMILES Flexibase

53313751

Analogs

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Popular Name: 16-methoxytabersonine 16-methoxytabersonine

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Clustered Target Annotations
Code	Description	Organism Class	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156-2-O	HL-60 (Promyeloblast Leukemia Cells) (cluster #2 Of 12), Other	Other	200	0.35	Functional ≤ 10μM
Z80224-1-O	MCF7 (Breast Carcinoma Cells) (cluster #1 Of 14), Other	Other	2100	0.29	Functional ≤ 10μM

ChEMBL Target Annotations
Uniprot	Swissprot	Description	Affinity (nM)	LE (kcal/mol/atom)	Type
Z80156	Z80156	HL-60 (Promyeloblast Leukemia Cells)	200	0.35	Functional ≤ 10μM
Z80224	Z80224	MCF7 (Breast Carcinoma Cells)	2100	0.29	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)	3.72	7.35	-6.9	1	5	0	51	366.461	4	↓ MOL2 SDF SMILES Flexibase

11539994

Analogs

11539995

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-morpholinosulfonyl-2-pyridyl)sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene)-butan-2-one 3-[(5-morpholinosulfonyl-2-pyrid…

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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)	3.82	-3.64	-12.65	0	7	0	80	487.647	6	↓ MOL2 SDF SMILES Flexibase

11539995

Analogs

11539994

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-morpholinosulfonyl-2-pyridyl)sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene)-butan-2-one 3-[(5-morpholinosulfonyl-2-pyrid…

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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)	3.82	-3.68	-12.67	0	7	0	80	487.647	6	↓ MOL2 SDF SMILES Flexibase

11541057

Analogs

11541058

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-isobutyl-5-[1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)-propyl]sulfanyl-1,2,4-triazol-3 3-[4-isobutyl-5-[1-methyl-2-oxo-…

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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)	3.64	11.52	-14.91	2	7	0	94	455.628	9	↓ MOL2 SDF SMILES Flexibase

11541058

Analogs

11541057

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[4-isobutyl-5-[1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)-propyl]sulfanyl-1,2,4-triazol-3 3-[4-isobutyl-5-[1-methyl-2-oxo-…

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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)	3.64	11.52	-14.83	2	7	0	94	455.628	9	↓ MOL2 SDF SMILES Flexibase

11541463

Analogs

11541464

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-methylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene)-butan-2-one 3-[(5-methylamino-1,3,4-thiadiaz…

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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)	4.08	0.17	-10.29	1	5	0	58	374.535	5	↓ MOL2 SDF SMILES Flexibase

11541464

Analogs

11541463

Draw Identity 99% 90% 80% 70%

Popular Name: 3-[(5-methylamino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene)-butan-2-one 3-[(5-methylamino-1,3,4-thiadiaz…

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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)	4.08	0.14	-10.3	1	5	0	58	374.535	5	↓ MOL2 SDF SMILES Flexibase

17991877

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 4-[(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propoxy]benzonitrile 4-[(3E)-2-oxo-3-(1,3,3-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)	4.24	12.2	-12.87	0	4	0	53	332.403	4	↓ MOL2 SDF SMILES Flexibase

17992004

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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)	3.81	12.17	-13.7	0	7	0	82	417.465	5	↓ MOL2 SDF SMILES Flexibase

17993068

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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)	4.88	15.15	-16.01	0	7	0	82	471.557	5	↓ MOL2 SDF SMILES Flexibase

17993306

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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)	5.75	14.6	-11.06	0	4	0	47	418.32	6	↓ MOL2 SDF SMILES Flexibase

17994019

Analogs

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Popular Name: 4-methoxy-N-methyl-N-[(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl]benzenesulfonamide 4-methoxy-N-methyl-N-[(3E)-2-oxo…

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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)	3.80	8.67	-12.49	0	6	0	67	414.527	6	↓ MOL2 SDF SMILES Flexibase

17994148

Analogs

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Popular Name: (2E)-1-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone (2E)-1-(4-pyrrolidin-1-ylsulfony…

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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)	4.50	10.27	-13.69	0	5	0	58	410.539	4	↓ MOL2 SDF SMILES Flexibase

17994732

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-1-(3,5-dimethoxyphenyl)-2-(1,3,3-trimethylindolin-2-ylidene)ethanone (2E)-1-(3,5-dimethoxyphenyl)-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)	4.82	9.73	-10.87	0	4	0	39	337.419	4	↓ MOL2 SDF SMILES Flexibase

17994816

Analogs

5809571

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Notice: Undefined index: field_name in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 244

Notice: Undefined index: synonym in /domains/zinc12/htdocs/lib/zinc/reporter/ZincAuxiliaryInfoReports.php on line 245

Popular Name:

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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)	5.84	13.44	-10.64	1	4	0	56	393.49	3	↓ MOL2 SDF SMILES Flexibase

17995071

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3E)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3E)-2-oxo-3-(1,3,3-trimethylin…

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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)	4.50	12.67	-14.26	0	6	0	65	395.455	7	↓ MOL2 SDF SMILES Flexibase

53390469

Analogs

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Popular Name: O3,O5-dimethyl O3,O5-dimethyl

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Physical Representations

Type pH range	xlogP	Des A‑Pol Apolar desolvation (kcal/mol)	Des Pol Polar desolvation (kcal/mol)	H Acc H-bond acceptors	tPSA (Å²)	MWT Molecular weight (g/mol)	RB Rotatable bonds	DL
Ref Reference (pH 7)	4.24	13.74	-18.42	9	112	482.533	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.42	13.26	-14.65	9	112	482.533	9	↓ MOL2 SDF SMILES Flexibase
Mid Mid (pH 6-8)	4.24	13.84	-19.43	9	112	482.533	9	↓ MOL2 SDF SMILES Flexibase

36329266

Analogs

33693075

Draw Identity 99% 90% 80% 70%

Popular Name: [(3Z)-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl] [(3Z)-2-oxo-3-(1,3,3-trimethylin…

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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)	4.55	12.59	-11.42	0	5	0	56	379.456	7	↓ MOL2 SDF SMILES Flexibase

21545543

Analogs

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Popular Name: (3E)-1-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindolin-2-ylidene)propa (3E)-1-[[5-(2-ethoxyphenyl)-1,3,…

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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)	5.40	8.97	-13.03	0	6	0	68	435.549	7	↓ MOL2 SDF SMILES Flexibase

21547885

Analogs

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Popular Name: (3Z)-1-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-(1,3,3-trimethylindolin-2-ylidene)propa (3Z)-1-[[5-(3-chlorophenyl)-1,3,…

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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)	5.67	8.88	-10.51	0	5	0	59	425.941	5	↓ MOL2 SDF SMILES Flexibase

36636699

Analogs

36636701

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,3S)-3-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene) (1E,3S)-3-[[4-methyl-5-(3-pyridy…

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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)	4.27	12.9	-14.1	0	6	0	64	419.554	5	↓ MOL2 SDF SMILES Flexibase

36636701

Analogs

36636699

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,3R)-3-[[4-methyl-5-(3-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindolin-2-ylidene) (1E,3R)-3-[[4-methyl-5-(3-pyridy…

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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)	4.27	13.11	-14.21	0	6	0	64	419.554	5	↓ MOL2 SDF SMILES Flexibase

62477808

Analogs

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Popular Name: N-phenethyl-4-(2-thienyl)-3-[(E)-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]amino]thiazol- N-phenethyl-4-(2-thienyl)-3-[(E)…

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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)	3.85	17.34	-25.89	1	4	1	32	485.702	7	↓ MOL2 SDF SMILES Flexibase
Hi High (pH 8-9.5)	8.23	17.52	-9.5	0	4	0	33	484.694	6	↓ MOL2 SDF SMILES Flexibase

13128651

Analogs

13128652
32626763
32626765

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,3R)-3-chloro-1-(1,3,3-trimethylindolin-2-ylidene)butan-2-one (1E,3R)-3-chloro-1-(1,3,3-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)	3.77	9.43	-4.66	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

13128652

Analogs

32626763
32626765
13128651

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,3S)-3-chloro-1-(1,3,3-trimethylindolin-2-ylidene)butan-2-one (1E,3S)-3-chloro-1-(1,3,3-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)	3.77	9.49	-6.39	0	2	0	20	263.768	2	↓ MOL2 SDF SMILES Flexibase

22749508

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[(1R,3E)-1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl]sulfanyl-1,2,4 3-[3-cyclopropyl-5-[(1R,3E)-1-me…

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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)	2.69	11.07	-16.45	2	7	0	94	439.585	8	↓ MOL2 SDF SMILES Flexibase

22749512

Analogs

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Popular Name: 3-[3-cyclopropyl-5-[(1S,3E)-1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl]sulfanyl-1,2,4 3-[3-cyclopropyl-5-[(1S,3E)-1-me…

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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)	2.69	11.06	-16.32	2	7	0	94	439.585	8	↓ MOL2 SDF SMILES Flexibase

22756433

Analogs

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Popular Name: (1E,3R)-3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(1,3,3-trimethylindolin-2-ylidene)butan-2-one (1E,3R)-3-(1-cyclopropyltetrazol…

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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	10.65	-10.15	0	6	0	64	369.494	5	↓ MOL2 SDF SMILES Flexibase

22756438

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (1E,3S)-3-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(1,3,3-trimethylindolin-2-ylidene)butan-2-one (1E,3S)-3-(1-cyclopropyltetrazol…

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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	10.66	-10.13	0	6	0	64	369.494	5	↓ MOL2 SDF SMILES Flexibase

22765299

Analogs

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Popular Name: 3-[3-(2-furyl)-5-[(1R,3E)-1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl]sulfanyl-1,2,4-t 3-[3-(2-furyl)-5-[(1R,3E)-1-meth…

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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	10.68	-16.57	2	8	0	107	465.579	8	↓ MOL2 SDF SMILES Flexibase

22765301

Analogs

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Popular Name: 3-[3-(2-furyl)-5-[(1S,3E)-1-methyl-2-oxo-3-(1,3,3-trimethylindolin-2-ylidene)propyl]sulfanyl-1,2,4-t 3-[3-(2-furyl)-5-[(1S,3E)-1-meth…

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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	10.69	-16.41	2	8	0	107	465.579	8	↓ MOL2 SDF SMILES Flexibase

23016405

Analogs

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Popular Name: (3Z)-1-[4-(tetrazol-1-yl)phenoxy]-3-(1,3,3-trimethylindolin-2-ylidene)propan-2-one (3Z)-1-[4-(tetrazol-1-yl)phenoxy…

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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)	3.14	11.97	-16.83	0	7	0	73	375.432	5	↓ MOL2 SDF SMILES Flexibase

13404001

Analogs

16605558
25762968
25763263
34349820
34531252

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-2-[(3E)-2-chloro-3-[(2Z)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]-1-cyclohexenyl]vinyl 2-[(Z)-2-[(3E)-2-chloro-3-[(2Z)-…

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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)	4.93	19.07	-23.85	0	2	1	6	484.107	3	↓ MOL2 SDF SMILES Flexibase

13404006

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]-1-cyclohexenyl]vinyl 2-[(Z)-2-[(3E)-2-chloro-3-[(2E)-…

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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)	4.93	19.11	-24.01	0	2	1	6	484.107	3	↓ MOL2 SDF SMILES Flexibase

13404017

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2Z)-2-[(2E)-2-[2-chloro-3-[(Z)-2-(1,3,3,5-tetramethylindol-1-ium-2-yl)vinyl]-1-cyclohex-2-enylidene (2Z)-2-[(2E)-2-[2-chloro-3-[(Z)-…

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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)	5.78	20.52	-23.32	0	2	1	6	512.161	3	↓ MOL2 SDF SMILES Flexibase

13404022

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: (2E)-2-[(2E)-2-[2-chloro-3-[(Z)-2-(1,3,3,5-tetramethylindol-1-ium-2-yl)vinyl]-1-cyclohex-2-enylidene (2E)-2-[(2E)-2-[2-chloro-3-[(Z)-…

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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)	5.78	20.37	-23.73	0	2	1	6	512.161	3	↓ MOL2 SDF SMILES Flexibase

Parameters Provided:

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filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

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