FAIRMol

Z56920485

ID 552

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (80)
2D structure

SMILES: Cc1cs/c(=[NH+]\C2CCCCC2)n1/N=C/c1ccc(O)c(O)c1O

Formula: C17H22N3O3S+ | MW: 348.4480000000002

LogP: 1.17102 | TPSA: 91.95

HBA/HBD: 5/4 | RotB: 3

InChIKey: RGGFUBMUOVFZEF-LDRVEFRDSA-O

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N 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 Thiazole Cyclohexane
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-1.004880-
DOCK_BASE_INTER_RANK-1.106380-
DOCK_BASE_INTER_RANK-0.935560-
DOCK_BASE_INTER_RANK-0.782820-
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_COUNT9.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT12-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID10-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK4.146199-
DOCK_FINAL_RANK6.937424-
DOCK_FINAL_RANK4.165401-
DOCK_FINAL_RANK4.629240-
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:ALA901-
DOCK_IFP::A:ARG1401-
DOCK_IFP::A:ARG1441-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN1061-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:HIS1051-
DOCK_IFP::A:HIS1411-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS931-
DOCK_IFP::A:MET1011-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO461-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER871-
DOCK_IFP::A:THR831-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TRP921-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR971-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG1161-
DOCK_IFP::B:ARG461-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP131-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:CYS721-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY731-
DOCK_IFP::B:GLY771-
DOCK_IFP::B:HIS141-
DOCK_IFP::B:ILE151-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:SER741-
DOCK_IFP::B:TYR491-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.606380-
DOCK_MAX_CLASH_OVERLAP0.606462-
DOCK_MAX_CLASH_OVERLAP0.611237-
DOCK_MAX_CLASH_OVERLAP0.607613-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT16-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT16-
DOCK_PRE_RANK2.977438-
DOCK_PRE_RANK4.324111-
DOCK_PRE_RANK2.578138-
DOCK_PRE_RANK3.582512-
DOCK_PRIMARY_POSE_ID6382-
DOCK_PRIMARY_POSE_ID25184-
DOCK_PRIMARY_POSE_ID34467-
DOCK_PRIMARY_POSE_ID38407-
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_T12-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG48;A:ASP52;A:ILE45;A:MET53;A:NDP301;A:PHE56;A:PRO46;A:SER44;A:SER86;A:THR83;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ARG140;A:ARG144;A:ASN106;A:HIS105;A:HIS141;A:MET101;A:TYR97;B:ARG116;B:ARG46;B:ASP13;B:CYS72;B:GLY73;B:GLY77;B:HIS14;B:ILE15;B:SER74;B:TYR49-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:ASP71;B:GLY214;B:GLY215;B:GLY246;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ASN91;A:LYS211;A:LYS89;A:LYS93;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:SER87;A:TRP92;A:TYR210;A:VAL88-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCAFFOLDC(=Nn1ccsc1=[NH+]C1CCCCC1)c1ccccc1-
DOCK_SCORE-23.649600-
DOCK_SCORE-19.642400-
DOCK_SCORE-19.331100-
DOCK_SCORE-18.311900-
DOCK_SCORE_INTER-24.117200-
DOCK_SCORE_INTER-26.553200-
DOCK_SCORE_INTER-22.453400-
DOCK_SCORE_INTER-18.787700-
DOCK_SCORE_INTER_KCAL-5.760297-
DOCK_SCORE_INTER_KCAL-6.342126-
DOCK_SCORE_INTER_KCAL-5.362905-
DOCK_SCORE_INTER_KCAL-4.487367-
DOCK_SCORE_INTER_NORM-1.004880-
DOCK_SCORE_INTER_NORM-1.106380-
DOCK_SCORE_INTER_NORM-0.935560-
DOCK_SCORE_INTER_NORM-0.782820-
DOCK_SCORE_INTRA0.467619-
DOCK_SCORE_INTRA6.910860-
DOCK_SCORE_INTRA3.122340-
DOCK_SCORE_INTRA0.475763-
DOCK_SCORE_INTRA_KCAL0.111689-
DOCK_SCORE_INTRA_KCAL1.650631-
DOCK_SCORE_INTRA_KCAL0.745758-
DOCK_SCORE_INTRA_KCAL0.113634-
DOCK_SCORE_INTRA_NORM0.019484-
DOCK_SCORE_INTRA_NORM0.287952-
DOCK_SCORE_INTRA_NORM0.130097-
DOCK_SCORE_INTRA_NORM0.019824-
DOCK_SCORE_KCAL-5.648612-
DOCK_SCORE_KCAL-4.691509-
DOCK_SCORE_KCAL-4.617156-
DOCK_SCORE_KCAL-4.373724-
DOCK_SCORE_NORM-0.985399-
DOCK_SCORE_NORM-0.818431-
DOCK_SCORE_NORM-0.805462-
DOCK_SCORE_NORM-0.762997-
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_T12_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_FORMULAC17H22N3O3S+-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBA5.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_HEAVY_ATOMS24.000000-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_LOGP1.171020-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_MW348.448000-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
DOCK_SOURCE_NAMEZ56920485-
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_DELTA31.479335-
DOCK_STRAIN_DELTA55.555217-
DOCK_STRAIN_DELTA38.454382-
DOCK_STRAIN_DELTA29.445465-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT12-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS348.13763898408996Da
FORMULAC17H22N3O3S+-
HBA5-
HBD4-
LOGP1.17102-
MOL_WEIGHT348.4480000000002g/mol
QED_SCORE0.4956005994028154-
ROTATABLE_BONDS3-
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
T03 T03 dockmulti_91311c650f2e_T03 16
native pose available
 4.1461985221446005 -23.6496 13 0.65 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 32
native pose available
 4.165401200287078 -19.3311 10 0.77 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 16
native pose available
 4.629240218627893 -18.3119 7 0.58 - Best pose
T12 T12 dockmulti_91311c650f2e_T12 16
native pose available
 6.937423581019046 -19.6424 14 0.88 - Best pose
T03 — T03 16 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
3064 4.1461985221446005 -1.00488 -23.6496 4 17 13 0.65 0.00 0.00 0.00 - no geometry warning; 6 clashes; 8 protein contact clashes; high strain Δ 31.5 Open pose
3066 4.146591286063036 -0.933027 -23.5738 5 12 9 0.45 0.14 0.20 0.20 - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 23.2 Open pose
3062 4.46857954538135 -0.947495 -24.2435 6 12 9 0.45 0.14 0.20 0.20 - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 21.4 Open pose
3070 4.585564715739218 -1.10938 -26.1534 6 12 9 0.45 0.14 0.20 0.20 - no geometry warning; 6 clashes; 10 protein contact clashes; high strain Δ 31.1 Open pose
3069 4.691005412872953 -0.938092 -27.3175 6 14 11 0.55 0.14 0.20 0.20 - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 28.5 Open pose
3067 4.763781705662966 -0.920194 -18.6927 4 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 48.8 Open pose
3055 5.818515926219213 -1.10293 -23.1743 8 18 14 0.70 0.29 0.40 0.60 - no geometry warning; 9 clashes; 8 protein contact clashes; high strain Δ 51.2 Open pose
3059 5.179090253450428 -1.01851 -21.8772 4 16 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.2 Open pose
3061 5.625356717822212 -1.04825 -27.7635 5 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 35.2 Open pose
3057 6.025316427455686 -1.09005 -28.9002 6 14 11 0.55 0.14 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 33.5 Open pose
3065 6.253601521256837 -0.950591 -22.3309 6 16 12 0.60 0.14 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 39.1 Open pose
3058 7.804842971820091 -1.05156 -22.562 6 11 8 0.40 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 3 protein clashes; high strain Δ 22.1 Open pose
3060 54.489554017524064 -1.03253 -24.8208 4 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
3063 55.190301869155824 -0.922548 -20.4005 5 16 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 1 protein clash Open pose
3068 57.292044560845156 -1.09042 -17.1117 7 18 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
3056 57.29610526850192 -1.12567 -20.7679 8 18 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
T15 — T15 32 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
3625 4.165401200287078 -0.93556 -19.3311 7 15 10 0.77 - - - - no geometry warning; 8 clashes; 5 protein contact clashes; high strain Δ 38.5 Open pose
3644 4.348982891149182 -0.850927 -17.4998 6 13 10 0.77 - - - - no geometry warning; 7 clashes; 9 protein contact clashes; high strain Δ 26.8 Open pose
3654 4.5619925489145725 -0.922731 -22.3574 5 12 9 0.69 - - - - no geometry warning; 7 clashes; 10 protein contact clashes; high strain Δ 24.1 Open pose
3627 4.75581119569962 -0.782236 -18.6532 5 9 5 0.38 - - - - no geometry warning; 6 clashes; 11 protein contact clashes; high strain Δ 23.9 Open pose
3640 5.397226597046528 -0.873584 -21.4154 3 13 7 0.54 - - - - no geometry warning; 7 clashes; 12 protein contact clashes; high strain Δ 30.2 Open pose
3638 6.408787709784012 -0.904033 -20.3595 9 12 7 0.54 - - - - no geometry warning; 8 clashes; 10 protein contact clashes; high strain Δ 51.1 Open pose
3647 4.725823141582486 -0.746532 -11.8985 6 11 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 21.5 Open pose
3641 4.90754254865842 -0.798936 -18.5164 7 13 8 0.62 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 29.1 Open pose
3645 5.058747096462319 -0.708452 -15.3487 6 12 8 0.62 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 29.6 Open pose
3643 5.064239452914867 -0.806908 -18.5514 3 11 7 0.54 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 21.9 Open pose
3633 5.10092975786127 -0.839152 -19.3916 7 14 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 27.4 Open pose
3655 5.487410466294721 -0.829096 -15.5162 5 16 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 23.1 Open pose
3631 5.692617286506239 -0.782191 -13.8395 5 9 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 32.7 Open pose
3632 5.69347810884893 -0.896291 -18.9655 9 11 6 0.46 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 38.5 Open pose
3650 5.737747579306103 -0.714783 -17.8211 5 10 8 0.62 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 21.5 Open pose
3630 6.194456626671305 -0.8844 -20.5799 5 12 9 0.69 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 26.3 Open pose
3628 6.841632195954947 -0.846467 -17.0778 8 11 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 36.4 Open pose
3636 7.017522493182806 -0.852001 -19.2962 6 14 10 0.77 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 55.3 Open pose
3637 7.340039406535796 -0.848822 -19.3501 8 14 10 0.77 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 37.3 Open pose
3648 8.034414047810502 -0.846851 -17.6121 8 12 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 24.6 Open pose
3634 8.379544255817759 -0.979159 -25.976 5 12 9 0.69 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 30.7 Open pose
3651 9.049477774825087 -0.987297 -18.6233 7 14 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 35.8 Open pose
3652 9.385962672970553 -0.813678 -15.279 8 12 9 0.69 - - - - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 21.7 Open pose
3624 9.655077060162508 -0.943027 -20.5793 8 12 8 0.62 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 52.7 Open pose
3646 55.617254455662085 -0.86636 -20.0708 5 10 6 0.46 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
3629 56.10860670122753 -0.855912 -14.336 6 12 10 0.77 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes Open pose
3626 57.58892113232332 -1.09007 -27.4747 6 14 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
3642 57.795466749754674 -0.971261 -25.9935 6 13 7 0.54 - - - - yes excluded; geometry warning; 8 clashes; 3 protein clashes Open pose
3639 58.462503902756666 -0.769452 -18.9869 4 13 7 0.54 - - - - yes excluded; geometry warning; 6 clashes; 3 protein clashes Open pose
3635 58.479556603539734 -0.914957 -20.8593 5 14 7 0.54 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
3649 58.5652837974872 -0.760365 -18.4942 7 10 7 0.54 - - - - yes excluded; geometry warning; 7 clashes; 3 protein clashes Open pose
3653 58.97184111990686 -0.991733 -19.8959 7 11 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
T16 — T16 16 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
3766 4.629240218627893 -0.78282 -18.3119 1 13 7 0.58 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 29.4 Open pose
3769 6.0752613122894985 -0.820119 -15.5366 3 10 7 0.58 - - - - no geometry warning; 8 clashes; 9 protein contact clashes; high strain Δ 50.8 Open pose
3773 5.201331352810307 -0.79618 -20.0459 5 14 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 30.8 Open pose
3772 6.1937204938839585 -0.904518 -14.5703 5 11 6 0.50 - - - - yes excluded; geometry warning; 5 clashes; 1 protein clash; high strain Δ 38.7 Open pose
3770 6.56967472504669 -0.799217 -16.7222 6 11 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 47.1 Open pose
3764 6.578392974504651 -0.815255 -19.7253 5 11 6 0.50 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 36.8 Open pose
3765 6.609766617004576 -0.963975 -24.3762 9 13 9 0.75 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 28.1 Open pose
3763 6.722771975645919 -0.888938 -23.145 5 12 7 0.58 - - - - yes excluded; geometry warning; 7 clashes; 1 protein clash; high strain Δ 25.9 Open pose
3776 7.023562984830552 -0.902695 -21.0251 5 14 8 0.67 - - - - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 26.8 Open pose
3761 7.166285335740073 -0.950265 -21.8355 8 13 9 0.75 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 43.9 Open pose
3768 7.384660232709628 -0.851289 -20.8768 6 14 8 0.67 - - - - yes excluded; geometry warning; 6 clashes; 2 protein clashes; high strain Δ 22.1 Open pose
3774 7.728124492078615 -0.759058 -16.5157 5 13 6 0.50 - - - - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 39.8 Open pose
3762 56.25244599072992 -0.868487 -16.2395 6 11 8 0.67 - - - - yes excluded; geometry warning; 9 clashes; 2 protein clashes Open pose
3775 56.69436540167672 -0.849201 -24.0153 5 12 7 0.58 - - - - yes excluded; geometry warning; 8 clashes; 1 protein clash Open pose
3771 56.78198523464141 -0.820616 -19.7877 5 11 5 0.42 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
3767 57.154824481623486 -0.878803 -23.18 5 12 7 0.58 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes Open pose
T12 — T12 16 poses · report dockmulti_91311c650f2e_T12
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
2241 6.937423581019046 -1.10638 -19.6424 8 17 14 0.88 0.33 0.20 0.30 - no geometry warning; 9 clashes; 11 protein contact clashes; high strain Δ 55.6 Open pose
2233 6.659779447986396 -0.976595 -23.4897 7 15 12 0.75 0.42 0.30 0.30 - yes excluded; geometry warning; 9 clashes; 1 protein clash; high strain Δ 27.8 Open pose
2245 6.909891357450137 -1.06558 -26.4813 9 16 14 0.88 0.50 0.40 0.50 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
2236 7.352863830227376 -0.925542 -21.7332 9 14 10 0.62 0.42 0.30 0.30 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.9 Open pose
2234 7.640713507204186 -0.957825 -24.4777 8 12 9 0.56 0.42 0.30 0.50 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 43.9 Open pose
2246 8.120141711900114 -0.80187 -19.8833 6 12 9 0.56 0.33 0.30 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 45.8 Open pose
2244 8.250800526207481 -0.952888 -16.1609 9 13 11 0.69 0.42 0.30 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 39.1 Open pose
2242 8.381052889125415 -0.831177 -19.0033 8 13 10 0.62 0.33 0.30 0.40 - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 45.7 Open pose
2232 8.611519089836873 -0.995659 -15.9855 6 13 10 0.62 0.33 0.30 0.30 - yes excluded; geometry warning; 6 clashes; 1 protein clash; high strain Δ 61.3 Open pose
2237 8.754437315400292 -1.12249 -23.8496 5 17 14 0.88 0.33 0.20 0.20 - yes excluded; geometry warning; 7 clashes; 2 protein clashes; high strain Δ 30.2 Open pose
2238 9.653711522995089 -0.810553 -19.1673 8 13 11 0.69 0.42 0.30 0.40 - yes excluded; geometry warning; 11 clashes; 3 protein clashes; high strain Δ 31.1 Open pose
2240 10.115103336732627 -1.00638 -18.9832 6 15 12 0.75 0.33 0.20 0.30 - yes excluded; geometry warning; 6 clashes; 3 protein clashes; high strain Δ 40.5 Open pose
2247 57.89584882205131 -0.828307 -13.0901 7 13 10 0.62 0.33 0.30 0.40 - yes excluded; geometry warning; 5 clashes; 3 protein clashes Open pose
2235 60.08173433432097 -0.875289 -15.4975 8 18 13 0.81 0.17 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
2243 60.19167346509906 -0.7296 -12.1631 9 16 13 0.81 0.17 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 4 protein clashes Open pose
2239 61.137338234154804 -0.91797 -16.4694 9 17 13 0.81 0.17 0.20 0.40 - yes excluded; geometry warning; 5 clashes; 5 protein clashes Open pose

Heterocycles & Functional Groups

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Drug Similarity

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3D Conformer

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