FAIRMol

Z56932065

ID 1393

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (112)
2D structure

SMILES: CC(C)/[NH+]=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H18N3O3S2+ | MW: 376.48300000000006

LogP: 1.6667999999999998 | TPSA: 91.95

HBA/HBD: 6/4 | RotB: 4

InChIKey: MWXYMRFSDRIXRJ-SUAYMTCYSA-O

Recognized patterns

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

Bio motif

Catechol ×2 Resorcinol H-bond acceptor N ×2 H-bond donor ×4 Gatekeeper aromatic Ionizable base

Functional group

Phenol ×3 Imine

Ring system

Benzene Thiophene Thiazole
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.232610-
DOCK_BASE_INTER_RANK-1.029600-
DOCK_BASE_INTER_RANK-0.702514-
DOCK_BASE_INTER_RANK-0.875656-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT7.000000-
DOCK_CLASH_COUNT4.000000-
DOCK_CLASH_COUNT5.000000-
DOCK_CLASH_COUNT6.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT10-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENTT21-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID8-
DOCK_EXPERIMENT_ID18-
DOCK_EXPERIMENT_ID19-
DOCK_FINAL_RANK3.804427-
DOCK_FINAL_RANK2.796769-
DOCK_FINAL_RANK2.831302-
DOCK_FINAL_RANK4.198704-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA151-
DOCK_IFP::A:ARG1161-
DOCK_IFP::A:ARG1371-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1411-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ASN1031-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN1751-
DOCK_IFP::A:ASP131-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:CYS721-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY2051-
DOCK_IFP::A:GLY731-
DOCK_IFP::A:HIS1021-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS141-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:MET1631-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET981-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO1671-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:SER2071-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER461-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR741-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR491-
DOCK_IFP::A:TYR941-
DOCK_IFP::A:VAL1641-
DOCK_IFP::A:VAL2061-
DOCK_IFP::B:ARG1131-
DOCK_IFP::B:ASP101-
DOCK_IFP::B:CYS691-
DOCK_IFP::B:GLY701-
DOCK_IFP::B:GLY741-
DOCK_IFP::B:HIS111-
DOCK_IFP::B:PRO121-
DOCK_IFP::B:SER711-
DOCK_IFP::B:TYR461-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.640929-
DOCK_MAX_CLASH_OVERLAP0.607846-
DOCK_MAX_CLASH_OVERLAP0.611156-
DOCK_MAX_CLASH_OVERLAP0.605858-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.307292-
DOCK_PRE_RANK1.507332-
DOCK_PRE_RANK1.463327-
DOCK_PRE_RANK2.251705-
DOCK_PRIMARY_POSE_ID11671-
DOCK_PRIMARY_POSE_ID19393-
DOCK_PRIMARY_POSE_ID48936-
DOCK_PRIMARY_POSE_ID51808-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T10-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_REPORT_IDdockmulti_91311c650f2e_T21-
DOCK_RESIDUE_CONTACTSA:ARG14;A:ASN175;A:ASP161;A:CYS168;A:GLY205;A:LEU208;A:LEU209;A:MET163;A:NAP301;A:PHE171;A:PHE97;A:PRO167;A:PRO210;A:SER207;A:SER95;A:TRP221;A:TYR174;A:VAL164;A:VAL206-
DOCK_RESIDUE_CONTACTSA:ALA15;A:ARG116;A:ARG140;A:ARG144;A:ASN106;A:ASP13;A:CYS72;A:GLY73;A:HIS105;A:HIS14;A:HIS141;A:SER46;A:THR74;A:TYR49-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER470;A:THR397;A:THR463-
DOCK_RESIDUE_CONTACTSA:ARG137;A:ARG141;A:ASN103;A:HIS102;A:MET98;A:TYR94;B:ARG113;B:ASP10;B:CYS69;B:GLY70;B:GLY74;B:HIS11;B:PRO12;B:SER71;B:TYR46-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCAFFOLD[NH2+]=c1scc(-c2cccs2)n1N=Cc1ccccc1-
DOCK_SCORE-25.617300-
DOCK_SCORE-21.630200-
DOCK_SCORE-22.060400-
DOCK_SCORE-24.905400-
DOCK_SCORE_INTER-30.815200-
DOCK_SCORE_INTER-25.739900-
DOCK_SCORE_INTER-17.562900-
DOCK_SCORE_INTER-21.891400-
DOCK_SCORE_INTER_KCAL-7.360087-
DOCK_SCORE_INTER_KCAL-6.147872-
DOCK_SCORE_INTER_KCAL-4.194828-
DOCK_SCORE_INTER_KCAL-5.228673-
DOCK_SCORE_INTER_NORM-1.232610-
DOCK_SCORE_INTER_NORM-1.029600-
DOCK_SCORE_INTER_NORM-0.702514-
DOCK_SCORE_INTER_NORM-0.875656-
DOCK_SCORE_INTRA5.197820-
DOCK_SCORE_INTRA4.109760-
DOCK_SCORE_INTRA-4.497530-
DOCK_SCORE_INTRA-3.013970-
DOCK_SCORE_INTRA_KCAL1.241479-
DOCK_SCORE_INTRA_KCAL0.981600-
DOCK_SCORE_INTRA_KCAL-1.074217-
DOCK_SCORE_INTRA_KCAL-0.719875-
DOCK_SCORE_INTRA_NORM0.207913-
DOCK_SCORE_INTRA_NORM0.164390-
DOCK_SCORE_INTRA_NORM-0.179901-
DOCK_SCORE_INTRA_NORM-0.120559-
DOCK_SCORE_KCAL-6.118590-
DOCK_SCORE_KCAL-5.166287-
DOCK_SCORE_KCAL-5.269038-
DOCK_SCORE_KCAL-5.948555-
DOCK_SCORE_NORM-1.024690-
DOCK_SCORE_NORM-0.865206-
DOCK_SCORE_NORM-0.882416-
DOCK_SCORE_NORM-0.996215-
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_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_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_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T10_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FILEresults_T21_top1000.sdf-
DOCK_SOURCE_FORMULAC17H18N3O3S2+-
DOCK_SOURCE_FORMULAC17H18N3O3S2+-
DOCK_SOURCE_FORMULAC17H18N3O3S2+-
DOCK_SOURCE_FORMULAC17H18N3O3S2+-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBA6.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_HEAVY_ATOMS25.000000-
DOCK_SOURCE_LOGP1.666800-
DOCK_SOURCE_LOGP1.666800-
DOCK_SOURCE_LOGP1.666800-
DOCK_SOURCE_LOGP1.666800-
DOCK_SOURCE_MW376.483000-
DOCK_SOURCE_MW376.483000-
DOCK_SOURCE_MW376.483000-
DOCK_SOURCE_MW376.483000-
DOCK_SOURCE_NAMEZ56932065-
DOCK_SOURCE_NAMEZ56932065-
DOCK_SOURCE_NAMEZ56932065-
DOCK_SOURCE_NAMEZ56932065-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_SOURCE_TPSA91.950000-
DOCK_STRAIN_DELTA36.952248-
DOCK_STRAIN_DELTA33.490621-
DOCK_STRAIN_DELTA34.799586-
DOCK_STRAIN_DELTA44.449988-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT10-
DOCK_TARGETT20-
DOCK_TARGETT21-
EXACT_MASS376.07840985609Da
FORMULAC17H18N3O3S2+-
HBA6-
HBD4-
LOGP1.6667999999999998-
MOL_WEIGHT376.48300000000006g/mol
QED_SCORE0.41225723578356355-
ROTATABLE_BONDS4-
TPSA91.95A^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
T20 T20 dockmulti_91311c650f2e_T20 32
native pose available
 2.4805724658729336 -15.9049 7 0.88 - Best pose
T10 T10 dockmulti_91311c650f2e_T10 32
native pose available
 2.7967693382922656 -21.6302 13 0.76 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 32
native pose available
 3.8044267554317184 -25.6173 15 0.79 - Best pose
T21 T21 dockmulti_91311c650f2e_T21 16
native pose available
 4.198704012931992 -24.9054 12 0.86 - Best pose
T20 — T20 32 poses · report dockmulti_91311c650f2e_T20
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
1978 2.4805724658729336 -0.512655 -15.9049 3 12 7 0.88 0.00 0.00 0.00 - no geometry warning; 4 clashes; 5 protein contact clashes; moderate strain Δ 14.9 Open pose
1971 2.8313019325817095 -0.702514 -22.0604 5 13 7 0.88 1.00 1.00 1.00 - no geometry warning; 5 clashes; 3 protein contact clashes; high strain Δ 34.8 Open pose
1995 3.216618812325024 -0.653283 -16.1115 4 9 6 0.75 0.00 0.00 0.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 30.8 Open pose
2001 3.491330813137498 -0.575386 -16.1529 2 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 26.0 Open pose
1975 3.797721960719596 -0.703599 -15.4909 6 10 8 1.00 0.50 1.00 1.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 40.3 Open pose
1974 3.816840916217017 -0.511529 -17.4331 4 8 7 0.88 0.50 1.00 1.00 - no geometry warning; 6 clashes; 4 protein contact clashes; high strain Δ 38.8 Open pose
1976 3.9551196335748005 -0.732273 -16.2142 5 11 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 28.6 Open pose
1999 3.964281151567423 -0.622982 -15.6742 3 9 7 0.88 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 27.8 Open pose
1979 4.046956339220256 -0.701574 -12.2902 5 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 5 clashes; 4 protein contact clashes; high strain Δ 48.6 Open pose
1981 4.128470958758548 -0.470298 -14.541 5 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 27.8 Open pose
1984 4.470029917365991 -0.701494 -18.4432 5 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 4 clashes; 7 protein contact clashes; high strain Δ 44.6 Open pose
1990 4.635616231749864 -0.550058 -16.8069 5 11 5 0.62 0.00 0.00 0.00 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 42.9 Open pose
1980 4.771043761705412 -0.598582 -20.5526 5 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 4 clashes; 11 protein contact clashes; high strain Δ 29.6 Open pose
1988 5.00303038048839 -0.583104 -14.6673 5 8 5 0.62 0.00 0.00 0.00 - no geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 36.7 Open pose
1977 53.48904007792253 -0.525228 -16.2918 4 12 6 0.75 0.00 0.00 0.00 - no geometry warning; 8 clashes; 7 protein contact clashes Open pose
1994 4.229735014939898 -0.488873 -13.7096 5 7 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 25.8 Open pose
1991 4.321595038493177 -0.725922 -19.215 6 10 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.7 Open pose
1987 4.3957381193796 -0.644191 -18.1159 4 11 8 1.00 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 35.2 Open pose
1996 4.758796690131145 -0.606571 -12.7147 5 11 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 32.4 Open pose
1986 5.42153299879049 -0.502673 -13.2463 6 6 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 36.9 Open pose
1972 5.473730333607163 -0.677507 -15.7708 7 11 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 49.0 Open pose
2002 5.631186029030626 -0.432802 -15.7441 4 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 26.0 Open pose
1997 5.922980728469724 -0.527814 -10.9944 2 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.5 Open pose
1992 6.1803170938936365 -0.599553 -17.8521 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 26.6 Open pose
1983 6.837396770018572 -0.674902 -18.1872 5 7 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 37.9 Open pose
1982 53.74632703090199 -0.636234 -19.6011 7 7 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1973 55.20201907052055 -0.637878 -18.6467 5 12 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1985 55.36461173753632 -0.575405 -14.9766 5 8 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
2000 55.6542975295568 -0.645616 -20.5281 5 12 7 0.88 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1989 56.383084226952235 -0.56194 -17.708 5 8 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1993 56.702564406548476 -0.490755 -12.0929 3 8 4 0.50 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
1998 57.70694833494503 -0.491699 -17.4708 8 11 5 0.62 0.50 1.00 1.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
T10 — T10 32 poses · report dockmulti_91311c650f2e_T10
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
1587 2.7967693382922656 -1.0296 -21.6302 11 14 13 0.76 0.38 0.36 0.36 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 33.5 Open pose
1595 3.2100870515345648 -0.860471 -21.4369 8 14 13 0.76 0.31 0.27 0.36 - no geometry warning; 5 clashes; 5 protein contact clashes; high strain Δ 29.8 Open pose
1591 3.434883092343214 -0.902897 -23.1345 11 13 12 0.71 0.38 0.36 0.36 - no geometry warning; 4 clashes; 4 protein contact clashes; high strain Δ 43.2 Open pose
1585 4.116001862401478 -0.780118 -18.2514 10 8 7 0.41 0.23 0.27 0.36 - no geometry warning; 6 clashes; 6 protein contact clashes; high strain Δ 35.7 Open pose
1590 4.303640832154882 -0.633317 -19.8188 9 9 6 0.35 0.31 0.27 0.36 - no geometry warning; 4 clashes; 9 protein contact clashes; high strain Δ 28.0 Open pose
1610 4.538298714840138 -0.617362 -17.9526 9 8 7 0.41 0.23 0.27 0.36 - no geometry warning; 6 clashes; 7 protein contact clashes; high strain Δ 37.9 Open pose
1586 4.865961303826172 -0.72991 -20.9935 9 8 7 0.41 0.23 0.27 0.36 - no geometry warning; 5 clashes; 9 protein contact clashes; high strain Δ 39.0 Open pose
1579 5.0211772745469645 -0.849161 -18.98 10 14 13 0.76 0.54 0.64 0.64 - no geometry warning; 5 clashes; 8 protein contact clashes; high strain Δ 45.6 Open pose
1606 3.8472998624901624 -0.543628 -18.4467 6 9 7 0.41 0.15 0.18 0.36 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 20.5 Open pose
1599 4.632448645248457 -0.895759 -17.0976 8 15 14 0.82 0.31 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 40.6 Open pose
1608 4.808168984026337 -0.788701 -17.9484 12 9 7 0.41 0.23 0.27 0.36 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 34.0 Open pose
1588 4.896540108907839 -0.668925 -20.0441 10 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 33.8 Open pose
1594 5.238549343427511 -0.568826 -19.1123 5 8 6 0.35 0.08 0.18 0.27 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 45.2 Open pose
1604 5.367166856225999 -0.708577 -18.0742 11 8 6 0.35 0.38 0.27 0.36 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 26.1 Open pose
1596 5.658074715497224 -0.700862 -24.2719 11 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 31.2 Open pose
1602 5.815688481322006 -0.636895 -21.5721 9 7 6 0.35 0.31 0.27 0.36 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 22.9 Open pose
1592 6.169010196322031 -0.73771 -18.5868 10 8 7 0.41 0.23 0.27 0.36 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 47.5 Open pose
1600 6.181109759486559 -0.636066 -14.0958 9 7 6 0.35 0.31 0.27 0.36 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 22.1 Open pose
1580 6.442994817537675 -0.723989 -23.8952 9 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 45.3 Open pose
1598 6.58650998352066 -0.558084 -18.5451 6 8 6 0.35 0.08 0.18 0.27 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 42.7 Open pose
1607 6.665509233521222 -0.906958 -19.4702 9 14 13 0.76 0.38 0.36 0.36 - yes excluded; geometry warning; 5 clashes; 3 protein clashes; high strain Δ 34.8 Open pose
1581 6.670536323226994 -0.709023 -17.9282 9 7 6 0.35 0.31 0.27 0.36 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 38.9 Open pose
1605 7.9222122138236255 -0.80796 -19.1616 8 14 13 0.76 0.46 0.55 0.55 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 28.6 Open pose
1584 9.933693342324023 -0.699376 -13.8448 11 12 12 0.71 0.23 0.18 0.27 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 40.5 Open pose
1589 54.68018424446238 -0.628636 -19.7082 11 7 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
1597 54.83772848843847 -0.619198 -18.6698 7 9 6 0.35 0.23 0.27 0.36 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1593 55.09226051573487 -0.616909 -15.9708 9 8 6 0.35 0.23 0.18 0.27 - yes excluded; geometry warning; 6 clashes; 1 protein clash Open pose
1582 55.98093464771495 -0.63209 -19.7441 9 8 7 0.41 0.38 0.27 0.36 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1601 57.34296075275206 -0.669828 -16.1175 9 6 5 0.29 0.31 0.27 0.36 - yes excluded; geometry warning; 5 clashes; 2 protein clashes Open pose
1603 57.84315433390063 -0.856724 -18.3001 7 15 14 0.82 0.38 0.45 0.45 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1609 58.59470528720712 -0.785063 -19.5999 10 15 14 0.82 0.54 0.55 0.55 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
1583 59.951507471853105 -0.857581 -17.4315 7 16 15 0.88 0.38 0.45 0.45 - yes excluded; geometry warning; 6 clashes; 4 protein clashes Open pose
T07 — T07 32 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
1233 3.8044267554317184 -1.23261 -25.6173 10 19 15 0.79 0.67 0.60 0.60 - no geometry warning; 7 clashes; 6 protein contact clashes; high strain Δ 37.0 Open pose
1240 4.494009741223126 -1.1024 -29.4119 1 15 13 0.68 0.00 0.00 0.20 - no geometry warning; 7 clashes; 5 protein contact clashes; high strain Δ 47.8 Open pose
1244 5.510326829098577 -0.952604 -25.1456 5 14 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 30.2 Open pose
1236 5.666439842697203 -1.09461 -27.4273 0 15 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 48.4 Open pose
1222 5.670762768116777 -1.33542 -30.4454 7 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.9 Open pose
1248 5.992623934297431 -0.879461 -22.1821 5 13 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 30.9 Open pose
1252 6.026311390530814 -1.02488 -25.1734 4 12 12 0.63 0.33 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.5 Open pose
1231 6.340197562740304 -0.968551 -22.8656 5 12 12 0.63 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 36.8 Open pose
1228 6.378990111946518 -0.932217 -24.1784 7 15 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 29.4 Open pose
1239 6.613783438814744 -0.839583 -18.6511 3 13 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 4 clashes; 2 protein clashes; high strain Δ 29.3 Open pose
1226 6.623573228704694 -0.965769 -10.9865 8 15 13 0.68 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.7 Open pose
1221 7.21846292803016 -1.41845 -29.1095 10 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 52.2 Open pose
1250 7.301907079267127 -1.2281 -28.6608 7 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 31.7 Open pose
1230 7.354010230816488 -1.17075 -27.9274 6 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 33.4 Open pose
1242 7.431676947379884 -1.2441 -30.8821 10 18 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 23.6 Open pose
1246 7.682398137892115 -1.09522 -25.043 8 16 14 0.74 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 21.8 Open pose
1229 8.246196142436473 -1.29789 -22.5683 11 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 32.6 Open pose
1247 8.401440256489142 -1.13385 -28.2043 8 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 5 clashes; 2 protein clashes; high strain Δ 30.8 Open pose
1251 8.897008318189638 -1.33314 -32.2081 10 14 14 0.74 0.50 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 37.0 Open pose
1234 8.913142001820553 -1.02525 -16.9223 8 16 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 41.0 Open pose
1237 9.032782627673145 -1.38098 -25.0371 9 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 42.5 Open pose
1225 9.617063550657843 -1.17189 -19.2209 9 19 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 55.9 Open pose
1241 10.890933294154756 -1.2489 -21.473 12 18 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 4 protein clashes; high strain Δ 46.9 Open pose
1224 11.136578139454137 -0.886051 -25.7294 3 17 13 0.68 0.00 0.00 0.00 - yes excluded; geometry warning; 7 clashes; 4 protein clashes; high strain Δ 42.9 Open pose
1232 57.30269838112108 -0.853269 -27.0632 3 17 14 0.74 0.00 0.00 0.00 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1238 57.540236438468796 -1.11322 -28.7109 10 17 15 0.79 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
1235 58.97758578238859 -1.26196 -29.5051 11 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
1243 59.19553179757659 -1.18426 -28.3918 9 15 15 0.79 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
1227 59.66952178091951 -1.41218 -31.5355 10 16 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 7 clashes; 4 protein clashes Open pose
1249 61.90597534844186 -0.938565 -15.8738 7 18 12 0.63 0.17 0.20 0.20 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
1223 62.84214572843427 -1.38019 -32.8073 10 14 14 0.74 0.67 0.60 0.60 - yes excluded; geometry warning; 6 clashes; 6 protein clashes Open pose
1245 63.544203037385735 -0.972786 -18.8264 7 17 11 0.58 0.17 0.20 0.20 - yes excluded; hard geometry fail; 1 severe clash; 4 protein clashes Open pose
T21 — T21 16 poses · report dockmulti_91311c650f2e_T21
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
1952 4.198704012931992 -0.875656 -24.9054 11 15 12 0.86 0.42 0.44 0.50 - no geometry warning; 6 clashes; 5 protein contact clashes; high strain Δ 44.4 Open pose
1954 4.507644836159768 -0.715389 -20.0495 7 10 7 0.50 0.33 0.22 0.25 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 25.3 Open pose
1958 4.585204339434226 -0.772523 -21.242 7 14 11 0.79 0.25 0.33 0.38 - no geometry warning; 7 clashes; 8 protein contact clashes; high strain Δ 31.0 Open pose
1945 5.5150400021463595 -1.03815 -28.5782 9 16 13 0.93 0.25 0.22 0.25 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 45.1 Open pose
1957 5.878086570306438 -1.02143 -29.0455 9 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 4 clashes; 1 protein clash; high strain Δ 41.8 Open pose
1949 5.932759001703999 -1.02559 -29.6738 9 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 33.1 Open pose
1953 6.035045705410613 -1.04149 -28.3862 9 16 13 0.93 0.33 0.33 0.38 - yes excluded; geometry warning; 3 clashes; 1 protein clash; high strain Δ 47.3 Open pose
1948 6.427124877427374 -0.881441 -24.1443 12 16 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 29.2 Open pose
1951 6.6652011267071956 -0.825811 -22.9393 5 17 14 1.00 0.33 0.44 0.50 - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 45.7 Open pose
1959 6.734924388163538 -0.758243 -23.469 8 11 8 0.57 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 32.0 Open pose
1947 7.05926469451715 -0.813376 -20.6658 6 18 13 0.93 0.42 0.56 0.62 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 48.1 Open pose
1944 7.2503860688420705 -0.920922 -30.6619 12 15 12 0.86 0.33 0.33 0.38 - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 40.6 Open pose
1955 54.69353424067565 -0.882113 -23.8567 8 12 9 0.64 0.25 0.22 0.25 - yes excluded; geometry warning; 5 clashes; 1 protein clash Open pose
1956 55.67376905958629 -0.839304 -26.0822 11 15 12 0.86 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 2 protein clashes Open pose
1946 55.803172645828944 -0.874357 -23.749 7 14 13 0.93 0.42 0.44 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
1950 58.53733071634317 -0.718136 -15.9502 7 11 8 0.57 0.25 0.22 0.25 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
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Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

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ADMET Profile

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3D Conformer

ETKDGv3 conformer generation with UFF minimisation. Rendered with 3Dmol.js.

Open receptor–ligand complex
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