FAIRMol

NMT-TY0616

ID 170

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (23)
2D structure

SMILES: [H]/N=c1\[nH]c(SC2CCCC2)nc(O)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1

Formula: C17H21N5O4S2 | MW: 423.5200000000002

LogP: 2.3886700000000003 | TPSA: 148.03

HBA/HBD: 7/5 | RotB: 6

InChIKey: CFCBCPTULKPHLM-UHFFFAOYSA-N

Recognized patterns

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

Bio motif

ATP mimic pyrimidine Hinge binder (C=O-NH) Hinge binder (NH-C=O) Sulfonamide bioisostere H-bond acceptor N ×2 H-bond acceptor O ×3 H-bond donor ×5 Gatekeeper aromatic Metal chelator

Functional group

Carbonyl Amide Secondary amine Phenol Sulfonamide Sulfide

Ring system

Benzene Pyrimidine Cyclopentane
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.930092-
DOCK_BASE_INTER_RANK-0.914312-
DOCK_BASE_INTER_RANK-0.804988-
DOCK_BASE_INTER_RANK-0.757253-
DOCK_BASE_INTER_RANK-0.702132-
DOCK_BASE_INTER_RANK-0.605853-
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_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT04-
DOCK_EXPERIMENTT06-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID3-
DOCK_EXPERIMENT_ID4-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.422123-
DOCK_FINAL_RANK2.998114-
DOCK_FINAL_RANK4.997921-
DOCK_FINAL_RANK4.667750-
DOCK_FINAL_RANK5.155972-
DOCK_FINAL_RANK3.929819-
DOCK_GEOMETRY_ALERTwarning-
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_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA101-
DOCK_IFP::A:ALA341-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ARG1001-
DOCK_IFP::A:ARG171-
DOCK_IFP::A:ARG591-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP541-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLN1241-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLY1171-
DOCK_IFP::A:GLY131-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS1821-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS2411-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE1601-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE471-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU1881-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU2261-
DOCK_IFP::A:LEU2291-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU901-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LEU971-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET2331-
DOCK_IFP::A:MET551-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3021-
DOCK_IFP::A:PHE1131-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE581-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE941-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO2341-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO911-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER601-
DOCK_IFP::A:THR1371-
DOCK_IFP::A:THR1841-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:THR571-
DOCK_IFP::A:THR861-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1661-
DOCK_IFP::A:TYR1911-
DOCK_IFP::A:TYR1941-
DOCK_IFP::A:TYR341-
DOCK_IFP::A:TYR571-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL2301-
DOCK_IFP::A:VAL2371-
DOCK_IFP::A:VAL321-
DOCK_IFP::A:VAL331-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IFP::D:ARG2871-
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_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.658633-
DOCK_MAX_CLASH_OVERLAP0.645846-
DOCK_MAX_CLASH_OVERLAP0.658410-
DOCK_MAX_CLASH_OVERLAP0.658658-
DOCK_MAX_CLASH_OVERLAP0.645772-
DOCK_MAX_CLASH_OVERLAP0.650472-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT7-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK2.670161-
DOCK_PRE_RANK1.934485-
DOCK_PRE_RANK3.508763-
DOCK_PRE_RANK3.143190-
DOCK_PRE_RANK3.970246-
DOCK_PRE_RANK2.221974-
DOCK_PRIMARY_POSE_ID2143-
DOCK_PRIMARY_POSE_ID7271-
DOCK_PRIMARY_POSE_ID9452-
DOCK_PRIMARY_POSE_ID21617-
DOCK_PRIMARY_POSE_ID33718-
DOCK_PRIMARY_POSE_ID43515-
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_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T02-
DOCK_REPORT_IDdockmulti_91311c650f2e_T04-
DOCK_REPORT_IDdockmulti_91311c650f2e_T06-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:GLU31;A:GLY117;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO62;A:SER60;A:THR137;A:THR57;A:TYR122;A:TYR34;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ARG17;A:HIS241;A:LEU188;A:LEU226;A:LEU229;A:MET233;A:NDP302;A:PHE113;A:PRO234;A:TYR191;A:TYR194;A:VAL230;A:VAL237;D:ARG287-
DOCK_RESIDUE_CONTACTSA:ALA34;A:ARG100;A:ARG59;A:ASP54;A:HIS182;A:ILE160;A:ILE47;A:LEU90;A:LEU97;A:MET55;A:NDP301;A:PHE58;A:PHE94;A:PRO91;A:THR184;A:THR86;A:TYR166;A:TYR57;A:VAL32;A:VAL33-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:GLN124;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:ILE48;A:LEU194;A:LEU95;A:PHE189;A:PHE190;A:PHE51;A:PHE74;A:PRO223;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:CYS52;A:GLU18;A:GLY13;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDN=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDN=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1nc(SC2CCCC2)[nH]cc1NS(=O)(=O)c1ccccc1-
DOCK_SCAFFOLDO=c1[nH]c(SC2CCCC2)ncc1NS(=O)(=O)c1ccccc1-
DOCK_SCORE-24.842300-
DOCK_SCORE-27.704500-
DOCK_SCORE-21.607200-
DOCK_SCORE-20.654100-
DOCK_SCORE-19.841000-
DOCK_SCORE-14.946600-
DOCK_SCORE_INTER-26.042600-
DOCK_SCORE_INTER-25.600700-
DOCK_SCORE_INTER-22.539700-
DOCK_SCORE_INTER-21.203100-
DOCK_SCORE_INTER-19.659700-
DOCK_SCORE_INTER-16.963900-
DOCK_SCORE_INTER_KCAL-6.220171-
DOCK_SCORE_INTER_KCAL-6.114625-
DOCK_SCORE_INTER_KCAL-5.383517-
DOCK_SCORE_INTER_KCAL-5.064276-
DOCK_SCORE_INTER_KCAL-4.695641-
DOCK_SCORE_INTER_KCAL-4.051760-
DOCK_SCORE_INTER_NORM-0.930092-
DOCK_SCORE_INTER_NORM-0.914312-
DOCK_SCORE_INTER_NORM-0.804988-
DOCK_SCORE_INTER_NORM-0.757253-
DOCK_SCORE_INTER_NORM-0.702132-
DOCK_SCORE_INTER_NORM-0.605853-
DOCK_SCORE_INTRA1.200250-
DOCK_SCORE_INTRA-2.103770-
DOCK_SCORE_INTRA0.932497-
DOCK_SCORE_INTRA0.548937-
DOCK_SCORE_INTRA-0.181247-
DOCK_SCORE_INTRA2.017240-
DOCK_SCORE_INTRA_KCAL0.286675-
DOCK_SCORE_INTRA_KCAL-0.502477-
DOCK_SCORE_INTRA_KCAL0.222723-
DOCK_SCORE_INTRA_KCAL0.131111-
DOCK_SCORE_INTRA_KCAL-0.043290-
DOCK_SCORE_INTRA_KCAL0.481810-
DOCK_SCORE_INTRA_NORM0.042866-
DOCK_SCORE_INTRA_NORM-0.075135-
DOCK_SCORE_INTRA_NORM0.033303-
DOCK_SCORE_INTRA_NORM0.019605-
DOCK_SCORE_INTRA_NORM-0.006473-
DOCK_SCORE_INTRA_NORM0.072044-
DOCK_SCORE_KCAL-5.933484-
DOCK_SCORE_KCAL-6.617109-
DOCK_SCORE_KCAL-5.160793-
DOCK_SCORE_KCAL-4.933149-
DOCK_SCORE_KCAL-4.738943-
DOCK_SCORE_KCAL-3.569936-
DOCK_SCORE_NORM-0.887226-
DOCK_SCORE_NORM-0.989446-
DOCK_SCORE_NORM-0.771685-
DOCK_SCORE_NORM-0.737648-
DOCK_SCORE_NORM-0.708605-
DOCK_SCORE_NORM-0.533808-
DOCK_SCORE_RESTR0.000000-
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_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_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_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
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_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T02_top1000.sdf-
DOCK_SOURCE_FILEresults_T04_top1000.sdf-
DOCK_SOURCE_FILEresults_T06_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_FORMULAC17H21N5O4S2-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBA7.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_HEAVY_ATOMS28.000000-
DOCK_SOURCE_LOGP2.388670-
DOCK_SOURCE_LOGP2.146000-
DOCK_SOURCE_LOGP2.388670-
DOCK_SOURCE_LOGP2.388670-
DOCK_SOURCE_LOGP2.146000-
DOCK_SOURCE_LOGP2.146000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_MW423.520000-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_NAMENMT-TY0616-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA148.030000-
DOCK_SOURCE_TPSA147.040000-
DOCK_SOURCE_TPSA147.040000-
DOCK_STRAIN_DELTA41.199361-
DOCK_STRAIN_DELTA29.727158-
DOCK_STRAIN_DELTA36.819306-
DOCK_STRAIN_DELTA37.409327-
DOCK_STRAIN_DELTA31.762111-
DOCK_STRAIN_DELTA40.464081-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT04-
DOCK_TARGETT06-
DOCK_TARGETT11-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS423.103496152Da
FORMULAC17H21N5O4S2-
HBA7-
HBD5-
LOGP2.3886700000000003-
MOL_WEIGHT423.5200000000002g/mol
QED_SCORE0.4505990132868607-
ROTATABLE_BONDS6-
TPSA148.03A^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
T04 T04 dockmulti_91311c650f2e_T04 2
native pose available
 2.998114427523072 -27.7045 12 0.63 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 4
native pose available
 3.9298186005779687 -14.9466 9 0.69 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 2
native pose available
 4.422122670354982 -24.8423 18 0.86 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 6
native pose available
 4.667749878403291 -20.6541 12 0.67 - Best pose
T06 T06 dockmulti_91311c650f2e_T06 7
native pose available
 4.99792091193104 -21.6072 18 0.86 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 5.155972220850824 -19.841 12 0.92 - Best pose
T04 — T04 2 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
684 2.998114427523072 -0.914312 -27.7045 0 14 12 0.63 0.00 0.00 0.00 - no geometry warning; 9 clashes; 2 protein contact clashes; high strain Δ 29.7 Open pose
683 3.423239363374118 -0.875663 -24.9781 2 14 12 0.63 0.17 0.20 0.20 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 31.6 Open pose
T18 — T18 4 poses · report dockmulti_91311c650f2e_T18
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
1428 3.9298186005779687 -0.605853 -14.9466 5 13 9 0.69 - - - - no geometry warning; 8 clashes; 3 protein contact clashes; high strain Δ 40.5 Open pose
1426 4.399758051131676 -0.71286 -18.2694 5 14 10 0.77 - - - - no geometry warning; 9 clashes; 5 protein contact clashes; high strain Δ 34.0 Open pose
1429 7.695611950082826 -0.8002 -21.9823 8 14 9 0.69 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 32.8 Open pose
1427 8.345073488173243 -0.625804 -20.6871 5 13 7 0.54 - - - - yes excluded; geometry warning; 10 clashes; 2 protein clashes; high strain Δ 37.8 Open pose
T02 — T02 2 poses · report dockmulti_91311c650f2e_T02
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
2143 4.422122670354982 -0.930092 -24.8423 3 19 18 0.86 0.40 0.40 0.40 - no geometry warning; 8 clashes; 6 protein contact clashes; high strain Δ 41.2 Open pose
2144 6.839755713793148 -0.883202 -23.6779 3 18 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 44.2 Open pose
T11 — T11 6 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
1101 4.667749878403291 -0.757253 -20.6541 4 18 12 0.67 0.40 0.40 0.50 - no geometry warning; 10 clashes; 5 protein contact clashes; high strain Δ 37.4 Open pose
1102 6.922431059103933 -0.813433 -22.2882 11 14 13 0.72 0.60 0.60 0.75 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.2 Open pose
1098 7.199951055038816 -0.854857 -22.3935 9 15 14 0.78 0.80 0.80 0.75 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 32.8 Open pose
1099 7.644389496276355 -0.821841 -24.4138 6 12 12 0.67 0.80 0.80 0.75 - yes excluded; hard geometry fail; 1 severe clash; 1 protein clash; high strain Δ 24.0 Open pose
1100 7.749640710391436 -0.842191 -17.8741 3 19 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 47.3 Open pose
1103 9.503399408675296 -0.846508 -23.4398 1 17 14 0.78 0.20 0.20 0.25 - yes excluded; geometry warning; 9 clashes; 3 protein clashes; high strain Δ 33.4 Open pose
T06 — T06 7 poses · report dockmulti_91311c650f2e_T06
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
873 4.99792091193104 -0.804988 -21.6072 3 20 18 0.86 0.00 0.00 0.25 - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 36.8 Open pose
870 5.524561054711304 -0.782276 -19.8489 3 19 18 0.86 0.00 0.00 0.25 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 31.4 Open pose
869 6.723600251274246 -0.830931 -22.6515 3 18 17 0.81 0.20 0.25 0.50 - no geometry warning; 10 clashes; 13 protein contact clashes; high strain Δ 35.1 Open pose
872 7.305716645891471 -0.837824 -22.3125 5 20 18 0.86 0.20 0.25 0.50 - no geometry warning; 9 clashes; 13 protein contact clashes; high strain Δ 49.0 Open pose
871 7.815700220262551 -0.786889 -13.9217 4 19 18 0.86 0.20 0.25 0.50 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 53.4 Open pose
868 8.1520816586295 -0.790344 -24.4174 5 19 16 0.76 0.00 0.00 0.25 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 32.6 Open pose
874 15.203640504046483 -0.795666 -22.1396 2 20 18 0.86 0.00 0.00 0.25 - yes excluded; hard geometry fail; 1 severe clash; 3 protein clashes; high strain Δ 43.5 Open pose
T15 — T15 2 poses · report dockmulti_91311c650f2e_T15
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
2876 5.155972220850824 -0.702132 -19.841 7 15 12 0.92 - - - - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 31.8 Open pose
2875 4.806340784632896 -0.853624 -23.9239 4 16 9 0.69 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.5 Open pose

Heterocycles & Functional Groups

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Drug Similarity

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Structural Profile Fingerprint

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ADMET Profile

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3D Conformer

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