FAIRMol

OSA_Lib_316

ID 498

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (72)
2D structure

SMILES: C[N@H+](Cc1ccc(C[NH3+])cc1)[C@]12CNC[C@H]([C@@H](c3ccccc3)C1)[C@@H](c1ccccc1)C2

Formula: C29H37N3+2 | MW: 427.63600000000014

LogP: 2.7628000000000013 | TPSA: 44.11

HBA/HBD: 1/3 | RotB: 6

InChIKey: KSVUPHFVPCNRTK-CXDXLJMYSA-P

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

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×3 Ionizable base

Functional group

Secondary amine

Ring system

Benzene ×3 Cyclohexane Azepane ×2
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.914246-
DOCK_BASE_INTER_RANK-1.020260-
DOCK_BASE_INTER_RANK-0.717416-
DOCK_BASE_INTER_RANK-0.563568-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT11.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK3.472361-
DOCK_FINAL_RANK3.318412-
DOCK_FINAL_RANK3.797356-
DOCK_FINAL_RANK2.663297-
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:ALA321-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1931-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:MET4001-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE1991-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE551-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO2231-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR1801-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:MET531-
DOCK_IFP::B:PHE551-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR1801-
DOCK_IFP::B:THR831-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR1781-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL871-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.613575-
DOCK_MAX_CLASH_OVERLAP0.613554-
DOCK_MAX_CLASH_OVERLAP0.613772-
DOCK_MAX_CLASH_OVERLAP0.613750-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.019411-
DOCK_PRE_RANK2.924521-
DOCK_PRE_RANK3.313308-
DOCK_PRE_RANK2.288528-
DOCK_PRIMARY_POSE_ID5235-
DOCK_PRIMARY_POSE_ID16062-
DOCK_PRIMARY_POSE_ID21267-
DOCK_PRIMARY_POSE_ID48271-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:LEU94;A:MET53;A:NDP301;A:PHE55;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:THR180;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ASP52;B:ILE45;B:LEU94;B:MET53;B:PHE55;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR180;B:THR83;B:TRP47;B:TYR162;B:TYR178;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ASN193;A:GLU192;A:GLY191;A:HIS144;A:HIS222;A:ILE126;A:LEU194;A:PHE189;A:PHE190;A:PHE199;A:PHE74;A:PRO223;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET400;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER470-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C[NH2+]C23CNCC(C(c4ccccc4)C2)C(c2ccccc2)C3)cc1-
DOCK_SCORE-26.512400-
DOCK_SCORE-30.285900-
DOCK_SCORE-23.628900-
DOCK_SCORE-18.205600-
DOCK_SCORE_INTER-29.255900-
DOCK_SCORE_INTER-32.648400-
DOCK_SCORE_INTER-22.957300-
DOCK_SCORE_INTER-18.034200-
DOCK_SCORE_INTER_KCAL-6.987655-
DOCK_SCORE_INTER_KCAL-7.797940-
DOCK_SCORE_INTER_KCAL-5.483259-
DOCK_SCORE_INTER_KCAL-4.307397-
DOCK_SCORE_INTER_NORM-0.914246-
DOCK_SCORE_INTER_NORM-1.020260-
DOCK_SCORE_INTER_NORM-0.717416-
DOCK_SCORE_INTER_NORM-0.563568-
DOCK_SCORE_INTRA2.743510-
DOCK_SCORE_INTRA2.362540-
DOCK_SCORE_INTRA-0.671533-
DOCK_SCORE_INTRA-0.171449-
DOCK_SCORE_INTRA_KCAL0.655276-
DOCK_SCORE_INTRA_KCAL0.564283-
DOCK_SCORE_INTRA_KCAL-0.160393-
DOCK_SCORE_INTRA_KCAL-0.040950-
DOCK_SCORE_INTRA_NORM0.085735-
DOCK_SCORE_INTRA_NORM0.073829-
DOCK_SCORE_INTRA_NORM-0.020985-
DOCK_SCORE_INTRA_NORM-0.005358-
DOCK_SCORE_KCAL-6.332381-
DOCK_SCORE_KCAL-7.233666-
DOCK_SCORE_KCAL-5.643668-
DOCK_SCORE_KCAL-4.348335-
DOCK_SCORE_NORM-0.828511-
DOCK_SCORE_NORM-0.946435-
DOCK_SCORE_NORM-0.738402-
DOCK_SCORE_NORM-0.568926-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_FORMULAC29H37N3+2-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_LOGP2.762800-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_MW427.636000-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_NAMEOSA_Lib_316-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA44.110000-
DOCK_SOURCE_TPSA44.110000-
DOCK_SOURCE_TPSA44.110000-
DOCK_SOURCE_TPSA44.110000-
DOCK_STRAIN_DELTA19.549164-
DOCK_STRAIN_DELTA18.564838-
DOCK_STRAIN_DELTA20.067463-
DOCK_STRAIN_DELTA18.246146-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT20-
EXACT_MASS427.29765102418Da
FORMULAC29H37N3+2-
HBA1-
HBD3-
LOGP2.7628000000000013-
MOL_WEIGHT427.63600000000014g/mol
QED_SCORE0.5565265361437519-
ROTATABLE_BONDS6-
TPSA44.11A^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 12
native pose available
 2.6632965477740185 -18.2056 6 0.75 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 20
native pose available
 3.318411598595411 -30.2859 18 0.86 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 20
native pose available
 3.472360734427278 -26.5124 17 0.85 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 20
native pose available
 3.797355634740354 -23.6289 15 0.83 - Best pose
T20 — T20 12 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
1306 2.6632965477740185 -0.563568 -18.2056 4 11 6 0.75 1.00 1.00 1.00 - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 18.2 Open pose
1307 3.4558049493034186 -0.468981 -13.8299 4 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 12 clashes; 2 protein contact clashes; high strain Δ 20.5 Open pose
1308 3.530953649879152 -0.521727 -14.6248 4 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 21.5 Open pose
1303 3.531427224683225 -0.548358 -15.9612 4 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 19.6 Open pose
1304 3.542547119689803 -0.474875 -14.2227 4 11 8 1.00 0.50 1.00 1.00 - no geometry warning; 14 clashes; 3 protein contact clashes; moderate strain Δ 17.1 Open pose
1302 3.706733888429295 -0.479475 -12.6142 4 13 8 1.00 0.50 1.00 1.00 - no geometry warning; 13 clashes; 3 protein contact clashes; moderate strain Δ 19.5 Open pose
1312 53.29177574752717 -0.522262 -15.5287 3 11 6 0.75 0.50 1.00 1.00 - no geometry warning; 14 clashes; 3 protein contact clashes Open pose
1309 53.91300352396749 -0.501237 -16.2633 4 13 7 0.88 1.00 1.00 1.00 - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
1301 53.93812716135011 -0.556978 -15.172 1 11 8 1.00 0.00 0.00 0.00 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
1310 54.672453994775495 -0.634846 -21.4711 3 12 8 1.00 0.50 1.00 1.00 - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
1305 55.37829300698083 -0.546185 -12.6738 2 10 6 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1311 57.15071124634958 -0.582042 -16.8719 2 14 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T09 — T09 20 poses · report dockmulti_91311c650f2e_T09
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
865 3.318411598595411 -1.02026 -30.2859 4 21 18 0.86 0.14 0.17 0.17 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 18.6 Open pose
857 3.4141876953354355 -0.944884 -28.6511 4 19 17 0.81 0.14 0.17 0.17 - no geometry warning; 15 clashes; 3 protein contact clashes; moderate strain Δ 17.2 Open pose
868 3.700670787420635 -0.851078 -24.6771 3 18 17 0.81 0.14 0.17 0.17 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 24.1 Open pose
867 4.086401700063545 -0.809938 -21.6017 3 19 18 0.86 0.14 0.17 0.17 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 26.0 Open pose
859 4.1191281260047825 -0.714638 -22.1201 3 19 14 0.67 0.43 0.50 0.50 - no geometry warning; 14 clashes; 5 protein contact clashes; moderate strain Δ 18.7 Open pose
862 4.7397235276077945 -0.746366 -21.4012 2 19 17 0.81 0.14 0.17 0.17 - no geometry warning; 19 clashes; 2 protein contact clashes; high strain Δ 28.4 Open pose
875 5.335453404007643 -0.633057 -18.6633 2 14 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 17.8 Open pose
876 6.718522305323098 -0.736086 -23.7144 2 16 12 0.57 0.00 0.00 0.00 - no geometry warning; 15 clashes; 13 protein contact clashes; moderate strain Δ 18.5 Open pose
863 6.914571305200054 -0.682929 -19.9379 3 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 15 clashes; 13 protein contact clashes; high strain Δ 21.1 Open pose
864 7.247996622684475 -0.655414 -20.1346 1 14 12 0.57 0.14 0.17 0.17 - no geometry warning; 14 clashes; 15 protein contact clashes; high strain Δ 21.0 Open pose
866 53.6572873449359 -0.902295 -25.4976 3 20 18 0.86 0.14 0.17 0.17 - no geometry warning; 15 clashes; 4 protein contact clashes Open pose
870 55.539125863529215 -0.614128 -19.5216 1 18 15 0.71 0.00 0.00 0.00 - no geometry warning; 13 clashes; 11 protein contact clashes Open pose
873 4.618214434328604 -0.933432 -27.7739 4 20 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 17.2 Open pose
860 5.9002881276516 -0.774737 -23.4524 4 18 15 0.71 0.43 0.50 0.50 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 21.2 Open pose
874 55.2202146267247 -0.792781 -23.6742 4 18 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
871 55.25059968752308 -0.690779 -21.5671 2 20 16 0.76 0.14 0.17 0.17 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
861 55.26702428130145 -0.946084 -28.3527 5 21 18 0.86 0.14 0.17 0.17 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
858 55.663722865074064 -0.708094 -13.6023 4 18 15 0.71 0.14 0.17 0.17 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
869 56.216448084037026 -0.593515 -17.3393 2 15 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
872 57.9307681129568 -0.729569 -22.3707 2 15 12 0.57 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
T03 — T03 20 poses · report dockmulti_91311c650f2e_T03
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
1917 3.472360734427278 -0.914246 -26.5124 2 21 17 0.85 0.14 0.20 0.20 - no geometry warning; 12 clashes; 4 protein contact clashes; moderate strain Δ 19.5 Open pose
1914 3.708136139394973 -0.694223 -17.7463 4 20 15 0.75 0.14 0.20 0.20 - no geometry warning; 16 clashes; 2 protein contact clashes; high strain Δ 21.4 Open pose
1921 3.8906747884861845 -0.789041 -22.7883 2 19 17 0.85 0.14 0.20 0.20 - no geometry warning; 16 clashes; 4 protein contact clashes; moderate strain Δ 16.1 Open pose
1926 4.490244944814448 -0.797209 -23.471 4 20 17 0.85 0.14 0.20 0.20 - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 17.2 Open pose
1909 4.512833128923957 -0.961676 -27.9 4 18 16 0.80 0.14 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; moderate strain Δ 17.9 Open pose
1913 4.703551527537676 -0.870334 -24.8216 3 21 17 0.85 0.14 0.20 0.20 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 21.2 Open pose
1925 4.770660134744985 -0.87892 -25.8881 3 19 17 0.85 0.14 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; moderate strain Δ 18.7 Open pose
1919 4.842088442221433 -0.848842 -22.1261 5 20 17 0.85 0.14 0.20 0.20 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 21.4 Open pose
1928 5.044534521614529 -0.853628 -24.7513 3 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 15 clashes; 8 protein contact clashes; moderate strain Δ 19.5 Open pose
1912 5.925345385971219 -0.843435 -24.3415 1 15 12 0.60 0.00 0.00 0.00 - no geometry warning; 17 clashes; 7 protein contact clashes; high strain Δ 30.3 Open pose
1918 54.770658281831274 -0.869262 -25.448 0 15 14 0.70 0.00 0.00 0.00 - no geometry warning; 13 clashes; 10 protein contact clashes Open pose
1924 56.2631572390519 -0.829598 -21.215 2 17 14 0.70 0.14 0.20 0.20 - no geometry warning; 14 clashes; 14 protein contact clashes Open pose
1927 56.28530094470512 -0.803503 -24.4166 1 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 14 clashes; 14 protein contact clashes Open pose
1916 6.536988130513168 -0.830945 -24.6339 3 15 11 0.55 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 21.4 Open pose
1910 7.250474306733145 -0.74326 -18.5804 2 19 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 23.3 Open pose
1923 54.810759744413126 -0.813344 -24.7474 2 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1920 55.664785450454545 -0.726884 -22.4797 2 14 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1915 56.0954203340594 -0.73966 -22.1397 0 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1922 57.68133259722134 -0.766868 -23.5562 1 19 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 2 protein clashes Open pose
1911 58.571697657776454 -0.946724 -30.1399 2 20 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T11 — T11 20 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
751 3.797355634740354 -0.717416 -23.6289 1 15 15 0.83 0.20 0.20 0.25 - no geometry warning; 11 clashes; 5 protein contact clashes; high strain Δ 20.1 Open pose
761 4.219261320584193 -0.813402 -24.9049 4 17 12 0.67 0.20 0.20 0.25 - no geometry warning; 13 clashes; 6 protein contact clashes; moderate strain Δ 17.7 Open pose
748 5.046256935805195 -0.646189 -19.6839 1 15 15 0.83 0.20 0.20 0.25 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 21.7 Open pose
754 5.262133461617888 -0.80207 -22.7988 2 20 12 0.67 0.20 0.20 0.25 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 22.9 Open pose
752 5.499617372723758 -0.790755 -16.0214 1 20 13 0.72 0.20 0.20 0.25 - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 27.1 Open pose
759 6.326251241176845 -0.896749 -26.2308 2 19 13 0.72 0.20 0.20 0.25 - no geometry warning; 16 clashes; 11 protein contact clashes; high strain Δ 23.0 Open pose
749 6.484450085173497 -0.754931 -23.0424 1 19 13 0.72 0.20 0.20 0.25 - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 20.2 Open pose
750 54.70567446708426 -0.720788 -19.7682 2 18 12 0.67 0.20 0.20 0.25 - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
757 54.71805789872367 -0.678191 -20.6216 2 13 13 0.72 0.20 0.20 0.25 - no geometry warning; 14 clashes; 8 protein contact clashes Open pose
760 5.951780054659353 -0.891844 -25.389 2 21 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 14 clashes; 1 protein clash; moderate strain Δ 19.6 Open pose
746 7.251296360113969 -0.68152 -14.5747 1 22 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 20.1 Open pose
743 7.546998126957334 -0.791787 -24.0342 2 18 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 20.6 Open pose
742 7.55690623989517 -0.938418 -24.6775 2 20 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 22.2 Open pose
744 8.204121214457553 -0.682782 -21.7633 2 18 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 2 protein clashes; moderate strain Δ 18.6 Open pose
755 55.95337061996388 -0.653742 -19.4565 3 14 11 0.61 0.20 0.20 0.25 - yes excluded; geometry warning; 12 clashes; 1 protein clash Open pose
756 56.496274581993944 -0.800784 -23.5201 2 21 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
747 58.29187863341483 -0.777352 -21.0761 3 19 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
753 58.468808404978724 -0.841038 -22.3761 2 19 13 0.72 0.20 0.20 0.25 - yes excluded; geometry warning; 15 clashes; 2 protein clashes Open pose
745 58.7644538144261 -0.82481 -25.4618 2 17 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
758 59.69163487499388 -0.762997 -17.7064 4 19 12 0.67 0.20 0.20 0.25 - yes excluded; geometry warning; 18 clashes; 2 protein clashes 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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Open receptor–ligand complex
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