Submission Details
Molecule(s):
CN(C(=O)c1ccc(Cl)c(NC(=O)Cn2cc(Br)ccc2=O)c1)c1ccccc1
Cn1cncc1C1NC(=O)N(c2cc(F)cc(N3CCOCC3)c2)C1=O
COCC(NC(=O)CC1C(=O)Nc2ccc(F)cc21)c1cccc(Br)c1
Cc1ccn(CC(=O)NCc2nccn2CCc2ccccc2)c(=O)c1
CCC(C)CC(=O)N1CCCC(NC(=O)Cn2c(C)cc(C)nc2=O)CC1
Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(=O)CC(F)(F)F)C2
Cc1ccnn1CC(=O)NCC(NC(=O)C(C)C#N)c1ccccc1
O=C(NC1CCOc2ccc(F)cc21)Nn1cnc2ccccc21
O=C(Nc1cnccc1C(F)(F)F)N1CC(O)CC1c1ccc(F)c(F)c1
CCN(CC)c1ccc(CNC(=O)Nn2cnc3ccccc32)cc1
Cc1ccncc1CC(=O)NCc1ccc2c(c1)CN(C(=O)C(C)(C)F)C2
O=C(Cc1cc(Cl)cc(Cl)c1)Nn1cnc2ccccc21
Cc1ccc(O)cc1NC(=O)C(C)(C)c1cccc(F)c1
Cc1cn(CC(=O)Nc2cncc(Cl)c2Cl)c2ccccc12
O=C(Cn1ccc2ccc(F)cc21)Nc1cncc(Cl)c1Cl
Cc1ccnn1CC(=O)NC(C#N)c1ccc(Cl)c(Cl)c1
COc1ccc2c(c1)C(C(=O)Nc1c(F)ccnc1F)CCC2
Cc1ccncc1NC(=O)Cn1ccc2ccc(F)cc21
COc1cccc(C(O)C(=O)Nc2cnccc2C)c1
Cc1cnn(-c2ccncc2NC(=O)Cn2cc(C)c3ccccc32)c1
Cc1ccncc1C(=O)NCc1ccc2c(c1)CN(C(C)C(=O)NC(C)(C)C)C2
O=C(Cc1c[nH]c2cccc(Cl)c12)Nc1c(F)ccnc1F
COc1ccncc1NC(=O)C(O)c1cccc(Br)c1
O=C(Nn1cnc2ccccc21)C(F)(F)c1cccc(Cl)c1
Cc1ccncc1NC(=O)C1(c2cccc(Cl)c2)CC(=O)C1
Cc1ccc(N2CCOC2=O)cc1NC(=O)Cc1cnccc1Cl
O=C(Cn1ccc2ccc(Cl)cc21)Nc1cccnc1F
Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2
O=C(NC1CCOc2ccc(Br)cc21)Nn1cnc2ccccc21
CCC(OC)C(=O)N1Cc2ccc(CNC(=O)c3cnccc3C)cc2C1
O=C(Nc1cccnc1Cl)NC1CCOc2ccc(F)cc21
N#CCOc1cccc(CC(=O)Nn2cnc3ccccc32)c1
Cc1ccnc(C)c1NC(=O)NCc1cccc(N2CCOCC2)c1
COc1ccncc1NC(=O)Cc1cc(F)c(F)cc1F
Cc1ncncc1NC(=O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1
CC(=O)NC(C(=O)Nc1cncnc1N(C)C)c1cccc(Br)c1
O=C1CC(C(=O)Nn2cnc3ccccc32)c2cc(Br)ccc2N1
CCC(O)(C(=O)Nc1cnccc1C)c1cccc(Cl)c1
COc1ccc2cccc(CC(=O)Nc3c(F)ccnc3F)c2c1
O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1cnccc1-c1ccccc1
Cc1ccncc1NC(=O)Cn1ccc2ccc(Cl)cc21
O=C(NCc1cccc(COc2ccccc2)c1)Nn1cnc2ccccc21
COc1ccc2c(c1)C(C(=O)Nc1cnccc1-n1cccn1)CCC2
COc1ccncc1NC(=O)Cc1csc2ccc(Cl)cc12
COc1ccncc1NC(=O)C(C)(C)c1cc(F)cc(C#N)c1
Cc1ccnc(C)c1NC(=O)C(C)c1ccc(F)c(F)c1
Cc1ccc2occ(CC(=O)Nc3cncc4ccccc34)c2c1
Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21
CSc1ccncc1NC(=O)Cc1ccc2c(c1)CCCC2
COc1ccc2c(c1)C(C(=O)Nc1cncnc1C)CCC2
CCn1c(=O)n(CC(=O)Nc2c(C)ccnc2C)c2ccccc21
CCc1nc2ccccc2n1CC(=O)Nc1c(F)ccnc1F
CC(NC(=O)Nc1cccc(N2CCCCC2=O)c1)c1ccn[nH]1
COc1ccncc1NC(=O)Cc1ccc(Cl)c2cccnc12
Cc1c(C(=O)NC(CC(=O)O)c2cccc(Cl)c2)cnc2ccccc12
Cc1ccnc(CNC(=O)NC(c2cccc(F)c2)c2cccc(Cl)c2)c1
CCn1cc(CC(=O)Nc2cccnc2F)c2ccccc21
COc1ccc(Br)cc1C(N)C(=O)Nc1cnccc1C
CC(=O)Nc1ccncc1NC(=O)C1Cc2ccc(F)cc21
COc1ccncc1NC(=O)Cn1ccc2ccc(Br)cc21
Design Rationale:
Similar approach as previously: https://docs.google.com/document/d/1IZIsCPIoNvEXNFxqCvPKpFO3_Xu_xxR5BqfIj_jTWBE/edit Data can be found on drive (poses, top scoring cmps): https://drive.google.com/drive/folders/1FzCPYDOHTMLqKxfPJQIP0tIzxeVhHd4L With the following modifications: 1. A new query (query2 on drive) was created on the basis of BAR-COM-4e0-39 & TRY-UNI-714-6 2. A model (fusedmodel_noLig on drive) was created on the basis of those xrays flipping some side chains to allow the docking of molecules going into the pocket that BAR-COM-4e0-39 goes. Two water molecules were kept. 3. Shape based constraints were used in the docking 3. SPLIF score >0.5 and docking _score <-7.5 was used (SPLIF.sdf.gz on drive) 4. DISE clustering +visual inspection to increase diversity, selection of 61 compounds (selected2.sdf.gz on drive) 5. a selection of 5 high scoring compounds on basis of docking score (selected1.sdf.gz on drive) I'm aware that some cmps have structural alerts, but I think those features we can remove once we have more potent hits (i.e. the Br/N-N linked compounds) Enamine real ids (please use those): 1 PV-002277046329 2 Z2928955304 3 PV-001867141757 4 Z1892495767 5 PV-001748215410 6 PV-000583972887 7 PV-001480893198 8 Z1168488213 9 Z2844889489 10 Z753334946 11 PV-001763113110 12 Z253767654 13 PV-001822841664 14 PV-001866074687 15 Z1615460427 16 PV-001802409851 17 PV-002420113987 18 Z2872037056 19 PV-001831078512 20 Z1549741431 21 Z1500834591 22 PV-000961429563 23 PV-002220200962 24 PV-001827965241 25 Z872397000 26 Z2196194184 27 PV-001833846204 28 Z2844902552 29 PV-002575024050 30 Z1129286048 31 Z807911692 32 PV-000583972893 33 Z2454425334 34 Z1168475133 35 Z1533000368 36 Z2294336937 37 Z1450263658 38 Z3089567705 39 Z2774676815 40 Z1890058431 41 Z2002942936 42 Z2194312931 43 Z1864147155 44 Z1129288567 45 PV-001871500448 46 Z750350474 47 Z2493443321 48 Z1498001981 49 Z2069076058 50 Z2414553231 51 PV-001801302825 52 Z1129286283 53 PV-002400730800 54 Z1348840233 55 Z3089566497 56 Z2414557205 57 PV-002108321132 58 Z2454423193 59 Z1243866128 60 PV-002596497200 61 Z1870012350 62 PV-001962948064 63 PV-002580993121 64 Z3018666658 65 Z1952750170 66 PV-002352797345 The compounds have the following enamine REAL ids, please use those to order the compounds: xx