FAIRMol

Z56833421

ID 828

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (46)
2D structure

SMILES: O=C(Cc1csc(N2CCOCC2)n1)N/N=C/c1ccc(O)c(O)c1O

Formula: C16H18N4O5S | MW: 378.4100000000002

LogP: 0.7892999999999999 | TPSA: 127.51000000000002

HBA/HBD: 9/4 | RotB: 5

InChIKey: JCHNLKWQETXWGW-CAOOACKPSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern Tertiary amine Clear highlight

Bio motif

Catechol ×2 Resorcinol Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×3 H-bond acceptor O ×2 H-bond donor ×4 Gatekeeper aromatic Metal chelator P-gp efflux flag

Functional group

Carbonyl Amide Phenol ×3 Tertiary amine Imine Ether

Ring system

Benzene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.876983-
DOCK_BASE_INTER_RANK-1.040690-
DOCK_BASE_INTER_RANK-0.772694-
DOCK_BASE_INTER_RANK-0.762117-
DOCK_BASE_INTER_RANK-1.100790-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT19-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID17-
DOCK_FINAL_RANK2.864636-
DOCK_FINAL_RANK2.567373-
DOCK_FINAL_RANK4.540458-
DOCK_FINAL_RANK4.889510-
DOCK_FINAL_RANK3.203128-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN2081-
DOCK_IFP::A:ASN2451-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP2321-
DOCK_IFP::A:ASP711-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:GLY2461-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::C:ARG2871-
DOCK_IFP::C:ASP3271-
DOCK_IFP::C:CYS571-
DOCK_IFP::C:GLU2021-
DOCK_IFP::C:GLY561-
DOCK_IFP::C:ILE1991-
DOCK_IFP::C:LEU3341-
DOCK_IFP::C:LYS601-
DOCK_IFP::C:LYS611-
DOCK_IFP::C:MET3331-
DOCK_IFP::C:NDP8001-
DOCK_IFP::C:PHE1821-
DOCK_IFP::C:PHE2031-
DOCK_IFP::C:PHE3671-
DOCK_IFP::C:PRO3361-
DOCK_IFP::C:SER1781-
DOCK_IFP::C:THR3351-
DOCK_IFP::C:THR511-
DOCK_IFP::C:VAL551-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.599083-
DOCK_MAX_CLASH_OVERLAP0.599129-
DOCK_MAX_CLASH_OVERLAP0.599092-
DOCK_MAX_CLASH_OVERLAP0.606835-
DOCK_MAX_CLASH_OVERLAP0.612953-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT10-
DOCK_POSE_COUNT8-
DOCK_POSE_COUNT10-
DOCK_PRE_RANK1.851353-
DOCK_PRE_RANK1.406970-
DOCK_PRE_RANK2.949199-
DOCK_PRE_RANK2.757973-
DOCK_PRE_RANK2.655167-
DOCK_PRIMARY_POSE_ID8217-
DOCK_PRIMARY_POSE_ID12316-
DOCK_PRIMARY_POSE_ID22536-
DOCK_PRIMARY_POSE_ID38324-
DOCK_PRIMARY_POSE_ID46482-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T19-
DOCK_RESIDUE_CONTACTSA:ARG17;A:ASP232;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:TYR194;A:VAL230-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS220;A:MET213;A:NAP301;A:PHE97;A:PRO210;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:ASN208;A:ASN245;A:ASP71;A:GLY246;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213-
DOCK_RESIDUE_CONTACTSC:ARG287;C:ASP327;C:CYS57;C:GLU202;C:GLY56;C:ILE199;C:LEU334;C:LYS60;C:LYS61;C:MET333;C:NDP800;C:PHE182;C:PHE203;C:PHE367;C:PRO336;C:SER178;C:THR335;C:THR51;C:VAL55-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCAFFOLDO=C(Cc1csc(N2CCOCC2)n1)NN=Cc1ccccc1-
DOCK_SCORE-23.486000-
DOCK_SCORE-26.662700-
DOCK_SCORE-21.051800-
DOCK_SCORE-20.674700-
DOCK_SCORE-26.168000-
DOCK_SCORE_INTER-22.801600-
DOCK_SCORE_INTER-27.057900-
DOCK_SCORE_INTER-20.090100-
DOCK_SCORE_INTER-19.815000-
DOCK_SCORE_INTER-28.620700-
DOCK_SCORE_INTER_KCAL-5.446071-
DOCK_SCORE_INTER_KCAL-6.462671-
DOCK_SCORE_INTER_KCAL-4.798440-
DOCK_SCORE_INTER_KCAL-4.732733-
DOCK_SCORE_INTER_KCAL-6.835940-
DOCK_SCORE_INTER_NORM-0.876983-
DOCK_SCORE_INTER_NORM-1.040690-
DOCK_SCORE_INTER_NORM-0.772694-
DOCK_SCORE_INTER_NORM-0.762117-
DOCK_SCORE_INTER_NORM-1.100790-
DOCK_SCORE_INTRA-0.684443-
DOCK_SCORE_INTRA0.395144-
DOCK_SCORE_INTRA-0.961702-
DOCK_SCORE_INTRA-0.859674-
DOCK_SCORE_INTRA2.452620-
DOCK_SCORE_INTRA_KCAL-0.163476-
DOCK_SCORE_INTRA_KCAL0.094379-
DOCK_SCORE_INTRA_KCAL-0.229699-
DOCK_SCORE_INTRA_KCAL-0.205330-
DOCK_SCORE_INTRA_KCAL0.585798-
DOCK_SCORE_INTRA_NORM-0.026325-
DOCK_SCORE_INTRA_NORM0.015198-
DOCK_SCORE_INTRA_NORM-0.036989-
DOCK_SCORE_INTRA_NORM-0.033064-
DOCK_SCORE_INTRA_NORM0.094331-
DOCK_SCORE_KCAL-5.609537-
DOCK_SCORE_KCAL-6.368279-
DOCK_SCORE_KCAL-5.028138-
DOCK_SCORE_KCAL-4.938069-
DOCK_SCORE_KCAL-6.250122-
DOCK_SCORE_NORM-0.903308-
DOCK_SCORE_NORM-1.025490-
DOCK_SCORE_NORM-0.809683-
DOCK_SCORE_NORM-0.795181-
DOCK_SCORE_NORM-1.006460-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T19_top1000.sdf-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_FORMULAC16H18N4O5S-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBA9.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_LOGP0.789300-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_MW378.410000-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_NAMEZ56833421-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_SOURCE_TPSA127.510000-
DOCK_STRAIN_DELTA28.888060-
DOCK_STRAIN_DELTA31.340040-
DOCK_STRAIN_DELTA38.520984-
DOCK_STRAIN_DELTA47.525603-
DOCK_STRAIN_DELTA21.132684-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT04-
DOCK_TARGETT07-
DOCK_TARGETT11-
DOCK_TARGETT16-
DOCK_TARGETT19-
EXACT_MASS378.09979067599994Da
FORMULAC16H18N4O5S-
HBA9-
HBD4-
LOGP0.7892999999999999-
MOL_WEIGHT378.4100000000002g/mol
QED_SCORE0.34400734716586995-
ROTATABLE_BONDS5-
TPSA127.51000000000002A^2

Samples

BatchAmountPurityState

Containers

NameLocationQR

Docking across targets

This compound is global in the current database. Below you can review all docking experiments and targets that contain imported poses for it, which is the basis for reverse docking analysis.

Open primary docking pose Docking experiments Reverse docking explorer Protein structures Docking IFP projection
TargetExperimentReportPosesBest rankBest scoreNative overlapNative recallRMSD
T07 T07 dockmulti_91311c650f2e_T07 10
native pose available
 2.5673725468482207 -26.6627 11 0.58 - Best pose
T04 T04 dockmulti_91311c650f2e_T04 8
native pose available
 2.8646362119362876 -23.486 10 0.53 - Best pose
T19 T19 dockmulti_91311c650f2e_T19 10
native pose available
 3.2031281884027005 -26.168 8 0.30 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 10
native pose available
 4.540457615682943 -21.0518 12 0.67 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 8
native pose available
 4.889509546339774 -20.6747 6 0.50 - Best pose
T07 — T07 10 poses · report dockmulti_91311c650f2e_T07
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1878 2.5673725468482207 -1.04069 -26.6627 8 13 11 0.58 0.17 0.20 0.40 - no geometry warning; 6 clashes; 3 protein contact clashes; high strain Δ 31.3 Open pose
1876 3.602271624387416 -1.01526 -24.567 4 12 10 0.53 0.17 0.20 0.40 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 42.0 Open pose
1884 5.174087558785496 -0.972294 -24.2184 3 10 9 0.47 0.00 0.00 0.20 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 51.3 Open pose
1879 7.996836347150349 -1.26272 -30.6511 10 18 14 0.74 0.50 0.40 0.60 - no geometry warning; 9 clashes; 16 protein contact clashes; high strain Δ 50.5 Open pose
1881 7.029058902909822 -1.36446 -36.0739 11 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 51.4 Open pose
1883 8.003075816102625 -1.14362 -27.2345 9 14 12 0.63 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 51.4 Open pose
1882 9.236380325365387 -1.23634 -30.5642 10 19 14 0.74 0.17 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 34.4 Open pose
1877 10.383983524872384 -1.40494 -35.3506 10 16 12 0.63 0.50 0.40 0.60 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 60.0 Open pose
1885 10.662049688733653 -1.64167 -41.9215 15 16 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 54.8 Open pose
1880 10.969072863440623 -1.11846 -29.9511 5 17 12 0.63 0.00 0.00 0.20 - yes excluded; geometry warning; 10 clashes; 3 protein clashes; high strain Δ 28.3 Open pose
T04 — T04 8 poses · report dockmulti_91311c650f2e_T04
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1630 2.8646362119362876 -0.876983 -23.486 3 11 10 0.53 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 28.9 Open pose
1628 3.160807105405868 -0.821395 -21.6585 0 12 12 0.63 0.00 0.00 0.00 - no geometry warning; 7 clashes; 4 protein contact clashes; high strain Δ 32.1 Open pose
1634 4.308853823434116 -0.831821 -20.3883 0 11 11 0.58 0.00 0.00 0.00 - no geometry warning; 9 clashes; 6 protein contact clashes; high strain Δ 30.7 Open pose
1632 5.931922806630603 -0.838742 -21.7639 6 10 10 0.53 0.50 0.40 0.40 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 51.1 Open pose
1631 4.581065110163575 -0.847094 -19.9663 2 12 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.1 Open pose
1633 4.68205711647097 -0.968374 -25.5318 2 12 11 0.58 0.17 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.7 Open pose
1635 6.2639641148406975 -0.901883 -21.5477 2 11 11 0.58 0.00 0.00 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.6 Open pose
1629 8.397661341319047 -0.966135 -22.5157 4 14 13 0.68 0.33 0.20 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 48.2 Open pose
T19 — T19 10 poses · report dockmulti_91311c650f2e_T19
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
1749 3.2031281884027005 -1.10079 -26.168 6 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 21.1 Open pose
1753 3.5370349532162044 -1.1019 -28.6565 6 19 8 0.30 0.08 0.20 0.25 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 30.9 Open pose
1755 5.202261895618559 -1.0684 -25.7439 10 22 10 0.37 0.17 0.40 0.25 - no geometry warning; 7 clashes; 11 protein contact clashes; high strain Δ 32.2 Open pose
1752 4.679603390928872 -1.10225 -31.9349 6 17 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 32.5 Open pose
1754 5.4316418960406345 -1.07022 -30.9141 7 16 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 39.3 Open pose
1751 5.938336241589376 -1.0707 -31.8789 7 17 8 0.30 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 28.8 Open pose
1750 9.204636625975743 -1.17622 -26.4924 8 20 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 52.2 Open pose
1757 9.24075687972623 -1.05138 -27.7833 10 20 7 0.26 0.17 0.40 0.25 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 45.5 Open pose
1758 9.257616932149118 -1.17877 -32.5158 14 20 7 0.26 0.08 0.20 0.25 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 45.3 Open pose
1756 11.675951984023836 -1.07002 -21.8031 15 12 11 0.41 0.08 0.40 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 53.3 Open pose
T11 — T11 10 poses · report dockmulti_91311c650f2e_T11
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
2020 4.540457615682943 -0.772694 -21.0518 7 13 12 0.67 0.40 0.40 0.50 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 38.5 Open pose
2024 4.645488021048227 -1.0041 -24.7592 6 16 12 0.67 0.20 0.20 0.25 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 37.3 Open pose
2023 5.038567329841042 -0.901885 -20.3628 6 18 12 0.67 0.00 0.00 0.00 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 33.5 Open pose
2018 5.843118398036463 -0.959981 -21.8159 5 18 11 0.61 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 44.2 Open pose
2026 7.014197566396646 -0.799127 -20.9195 7 18 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 55.9 Open pose
2025 7.17858592300807 -0.807372 -22.3071 4 15 10 0.56 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 41.3 Open pose
2019 7.214792427196625 -0.947007 -23.3306 7 15 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 40.5 Open pose
2027 8.1050297008441 -0.943152 -24.5969 6 15 13 0.72 0.80 0.80 1.00 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 48.5 Open pose
2022 8.689592822263654 -0.908625 -22.5182 9 11 10 0.56 0.60 0.80 0.75 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 46.0 Open pose
2021 11.033599563364259 -0.934267 -23.1303 9 16 11 0.61 0.40 0.40 0.50 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 30.9 Open pose
T16 — T16 8 poses · report dockmulti_91311c650f2e_T16
Native comparison is calculated against the uploaded native ligand for the same experiment/target whenever it is available.
PoseFinal rankInter normScoreHBContactsNative overlapNative recallHB strictHB roleHB residueRMSDExcludedNotes
3683 4.889509546339774 -0.762117 -20.6747 7 12 6 0.50 - - - - no geometry warning; 5 clashes; 7 protein contact clashes; high strain Δ 47.5 Open pose
3679 5.395398835596552 -0.806512 -16.0008 8 11 5 0.42 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 41.9 Open pose
3684 6.789145518202314 -0.913291 -22.8232 6 12 6 0.50 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 39.2 Open pose
3680 6.993717038004687 -0.854193 -21.776 6 14 6 0.50 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 45.0 Open pose
3685 7.185453383215806 -0.765194 -19.4421 5 10 4 0.33 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 42.4 Open pose
3681 7.346824335394429 -0.839172 -22.3428 5 10 4 0.33 - - - - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 43.8 Open pose
3682 7.465668999074897 -0.925279 -23.2842 5 12 6 0.50 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.2 Open pose
3686 10.203133588026066 -1.02633 -20.5964 11 12 4 0.33 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 49.9 Open pose

Heterocycles & Functional Groups

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