ZINC Subsets
Popular ZINC subsets are available for download below. ZINC may be used free of charge for research by individuals and institutions. Whereas you are free to share the results of a ZINC search or a screen of molecules from ZINC, you may not redistribute major portions of ZINC without the express written permission of John Irwin. Additional usage notes may be found below the table.
Subset
Click to download		Compounds
Click to browse		Last UpdateSelection criteria and notesOnly one sourceT<.9T<.8T<.7T<.6Creator / Sponsor
 lead-like
(#1)		 9726082007-01-20p.xlogp<4 and p.xlogp> -2 and p.mwt < 350 and p.n_h_donors <= 3 and p.n_h_acceptors <= 6 and p.mwt > 150; Teague, Davis, Leeson, Oprea, Angew Chem Int Ed Engl. 1999 Dec 16;38(24):3743-3748.478853 22213083331283379279jji at cgl.ucsf.edu
 fragment-like
(#2)		 621752007-01-20p.xlogp <=3 and -2 <= p.xlogp and p.mwt <=250 and 150 <= p.mwt and p.rb <=3 and p.n_h_donors <=2 and p.n_h_acceptors <=4; Carr RA, Congreve M, Murray CW, Rees DC, Drug Discov Today. 2005 Jul 15;10(14):98712998 294571494574483465jji at cgl.ucsf.edu
 drug-like
(#3)		 20669062006-05-02p.xlogp <= 5 and p.mwt <= 500 and p.mwt > 150 and p.rb < 8 and p.psa < 150 and p.n_h_acceptors <= 10; Lipinski, J Pharmacol Toxicol Methods. 2000 Jul-Aug;44(1):235-49.867704 N/A1280854005312158jji at cgl.ucsf.edu
 greasy-leads
(#4)		 7133142006-05-02p.xlogp <6 and p.xlogp>2 and p.mwt<350 and p.mwt>=150; Some targets seem to demand greasier compounds273547 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 big-n-greasy
(#5)		 5775552006-05-02p.xlogp<6 and p.xlogp>2 and p.mwt<600 and p.mwt>300; Some targets seem to demand larger, greasier compounds873635 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 all-purchasable
(#6)		 26674372006-05-02; Purchasable chemical space to 400 Daltons1161935 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 newton-hit-like
(#7)		 6439592006-05-02p.xlogp>1 and p.xlogp<3 and p.mwt>200 and p.mwt<350; Roger Newton's (Maybridge) informed tweak of Teague/Oprea's Lead-like concept (ref Lecture at UCSF Dec 05)37516 237071202757662429jji at cgl.ucsf.edu
 vernalis-leads
(#8)		 6439592006-05-02p.xlogp<4 and p.xlogp> -2 and p.mwt < 350 and p.n_h_donors <= 3 and p.n_h_acceptors <= 6 and p.mwt > 150; Subset #1 above, with group for facile derivitization as per Hubbard et al (Vernalis) J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):643-51.70136 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 vernalis-frags
(#9)		 491342006-05-02p.xlogp <=3 and -2 <= p.xlogp and p.mwt <=250 and 150 <= p.mwt and p.rb<=3 and p.n_h_donors <=2 and p.n_h_acceptors <= 4; Subset #2 above, with group for facile derivitization as per Hubbard et al (Vernalis) J Chem Inf Comput Sci. 2004 Mar-Apr;44(2):643-51.1130 1282983732470jji at cgl.ucsf.edu
 everything
(#10)		 56278092007-03-06; Purchasable and non-purchasable3093415 N/AN/AN/AN/Ajji@cgl.ucsf.edu
 clean-leads
(#11)		 6439592006-05-02p.xlogp<4 and p.xlogp> -2 and p.mwt < 350 and p.n_h_donors <= 3 and p.n_h_acceptors <= 6 and p.mwt > 150; As Subset #1, but without 'yuck' compounds.191429 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 clean-fragments
(#12)		 491342006-05-02p.xlogp <=3 and -2 <= p.xlogp and p.mwt <=250 and 150 <= p.mwt and p.rb<=3 and p.n_h_donors <=2 and p.n_h_acceptors<=4; As Subset #2, but without 'yuck' compounds.4625 12657598829471383jji at cgl.ucsf.edu
 neutral-fragments
(#17)		 490002006-09-28p.xlogp <=3 and -2 <= p.xlogp and p.mwt <=250 and 150 <= p.mwt and p.rb<=3 and p.n_h_donors <=2 and p.n_h_acceptors<=4 and p.net_charge = 0; As Subset #1, but with no charge10811 N/AN/AN/AN/Ajji at cgl.ucsf.edu
 Piotr
(#38)		 5408352007-08-13p.mwt <= 300 and p.n_h_donors <= 5 and p.n_h_acceptors <= 5 and p.net_charge <=1 and -1 <= p.net_charge; 217762 16229559858214507214jji at cgl.ucsf.edu

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We have generated protonated forms in 3 pH ranges. The reference structure ("ref") is a single representative structure at pH 7. The middle pH range ("mid") contains additional protonated forms obtained by titrating protons with pKa between 5.75 and 8.25. The low pH range ("lo") contains additional protonated forms between pH 4.5-7 and the high pH range ("hi") contains additional protonation forms between pH 7-9.5.

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Last updated: Jan 30, 2007 by jji at cgl.ucsf.edu.