FAIRMol

OHD_TC1_128

ID 255

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (20)
2D structure

SMILES: O=C(NCC[C@H]1CC[N@@H+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1

Formula: C25H30N5O3+ | MW: 448.5470000000002

LogP: 2.812100000000001 | TPSA: 92.71000000000001

HBA/HBD: 4/4 | RotB: 7

InChIKey: ZUAPZDGNAINNRX-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide ×2 Secondary amine ×2 Urea Aryl ether ×2 Ether ×2 Acetal

Ring system

Benzene ×2 Imidazole Piperidine Benzodioxole Pipecolinyl ring
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.759846-
DOCK_BASE_INTER_RANK-0.880164-
DOCK_BASE_INTER_RANK-0.813527-
DOCK_BASE_INTER_RANK-0.667175-
DOCK_BASE_INTER_RANK-0.650508-
DOCK_BASE_INTER_RANK-0.577649-
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_COUNT10.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT9.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT8.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT11-
DOCK_EXPERIMENTT14-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID9-
DOCK_EXPERIMENT_ID12-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK5.108802-
DOCK_FINAL_RANK4.177594-
DOCK_FINAL_RANK6.336293-
DOCK_FINAL_RANK6.165337-
DOCK_FINAL_RANK4.154115-
DOCK_FINAL_RANK6.070216-
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:ALA2091-
DOCK_IFP::A:ALA401-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG221-
DOCK_IFP::A:ARG291-
DOCK_IFP::A:ARG3371-
DOCK_IFP::A:ARG3421-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASN1251-
DOCK_IFP::A:ASN201-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP1271-
DOCK_IFP::A:CYS261-
DOCK_IFP::A:GLN2201-
DOCK_IFP::A:GLN3411-
DOCK_IFP::A:GLU1921-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU3431-
DOCK_IFP::A:GLY1911-
DOCK_IFP::A:HIS1441-
DOCK_IFP::A:HIS2221-
DOCK_IFP::A:ILE1261-
DOCK_IFP::A:ILE481-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU1941-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU251-
DOCK_IFP::A:LEU281-
DOCK_IFP::A:LEU3391-
DOCK_IFP::A:LEU3501-
DOCK_IFP::A:LEU3721-
DOCK_IFP::A:LEU3821-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU951-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS641-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1891-
DOCK_IFP::A:PHE1901-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE511-
DOCK_IFP::A:PHE741-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3401-
DOCK_IFP::A:PRO3441-
DOCK_IFP::A:PRO3731-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:THR211-
DOCK_IFP::A:THR2851-
DOCK_IFP::A:THR711-
DOCK_IFP::A:TRP251-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:TYR3701-
DOCK_IFP::A:TYR3711-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1871-
DOCK_IFP::A:VAL1881-
DOCK_IFP::A:VAL2211-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG481-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:ASP711-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:TRP471-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
DOCK_IFP::B:VAL491-
DOCK_IFP::B:VAL871-
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_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.641847-
DOCK_MAX_CLASH_OVERLAP0.641845-
DOCK_MAX_CLASH_OVERLAP0.642488-
DOCK_MAX_CLASH_OVERLAP0.641843-
DOCK_MAX_CLASH_OVERLAP0.641050-
DOCK_MAX_CLASH_OVERLAP0.642575-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.792822-
DOCK_PRE_RANK3.551340-
DOCK_PRE_RANK4.272693-
DOCK_PRE_RANK4.960286-
DOCK_PRE_RANK3.719325-
DOCK_PRE_RANK3.630355-
DOCK_PRIMARY_POSE_ID519-
DOCK_PRIMARY_POSE_ID15519-
DOCK_PRIMARY_POSE_ID20829-
DOCK_PRIMARY_POSE_ID28413-
DOCK_PRIMARY_POSE_ID31287-
DOCK_PRIMARY_POSE_ID34903-
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_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T11-
DOCK_REPORT_IDdockmulti_91311c650f2e_T14-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ARG29;A:ASN65;A:GLU31;A:ILE8;A:LEU23;A:LEU28;A:LYS64;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:TRP25;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG48;B:ASP52;B:ILE45;B:MET53;B:PHE56;B:PRO88;B:SER44;B:SER86;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL49;B:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA40;A:ASN125;A:ASP127;A:GLN220;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:THR71;A:VAL187;A:VAL188;A:VAL221-
DOCK_RESIDUE_CONTACTSA:ARG22;A:ARG337;A:ARG342;A:ASN20;A:CYS26;A:GLN341;A:GLU343;A:LEU25;A:LEU339;A:LEU350;A:LEU372;A:LEU382;A:PRO340;A:PRO344;A:PRO373;A:THR21;A:THR285;A:TYR370;A:TYR371-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN245;B:ASP71;B:GLY246;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ARG74;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO187;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1nc(-c2ccc3c(c2)OCO3)c[nH]1-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1ncc(-c2ccc3c(c2)OCO3)[nH]1-
DOCK_SCAFFOLDO=C(NCCC1CC[NH+](Cc2ccccc2)CC1)Nc1nc(-c2ccc3c(c2)OCO3)c[nH]1-
DOCK_SCORE-24.332100-
DOCK_SCORE-24.399600-
DOCK_SCORE-23.824000-
DOCK_SCORE-15.999700-
DOCK_SCORE-21.291800-
DOCK_SCORE-16.341400-
DOCK_SCORE_INTER-25.074900-
DOCK_SCORE_INTER-29.045400-
DOCK_SCORE_INTER-26.846400-
DOCK_SCORE_INTER-22.016800-
DOCK_SCORE_INTER-21.466800-
DOCK_SCORE_INTER-19.062400-
DOCK_SCORE_INTER_KCAL-5.989040-
DOCK_SCORE_INTER_KCAL-6.937378-
DOCK_SCORE_INTER_KCAL-6.412155-
DOCK_SCORE_INTER_KCAL-5.258625-
DOCK_SCORE_INTER_KCAL-5.127259-
DOCK_SCORE_INTER_KCAL-4.552978-
DOCK_SCORE_INTER_NORM-0.759846-
DOCK_SCORE_INTER_NORM-0.880164-
DOCK_SCORE_INTER_NORM-0.813527-
DOCK_SCORE_INTER_NORM-0.667175-
DOCK_SCORE_INTER_NORM-0.650508-
DOCK_SCORE_INTER_NORM-0.577649-
DOCK_SCORE_INTRA0.742755-
DOCK_SCORE_INTRA4.645820-
DOCK_SCORE_INTRA3.022380-
DOCK_SCORE_INTRA6.017070-
DOCK_SCORE_INTRA0.174966-
DOCK_SCORE_INTRA2.720990-
DOCK_SCORE_INTRA_KCAL0.177404-
DOCK_SCORE_INTRA_KCAL1.109636-
DOCK_SCORE_INTRA_KCAL0.721883-
DOCK_SCORE_INTRA_KCAL1.437153-
DOCK_SCORE_INTRA_KCAL0.041790-
DOCK_SCORE_INTRA_KCAL0.649898-
DOCK_SCORE_INTRA_NORM0.022508-
DOCK_SCORE_INTRA_NORM0.140782-
DOCK_SCORE_INTRA_NORM0.091587-
DOCK_SCORE_INTRA_NORM0.182336-
DOCK_SCORE_INTRA_NORM0.005302-
DOCK_SCORE_INTRA_NORM0.082454-
DOCK_SCORE_KCAL-5.811625-
DOCK_SCORE_KCAL-5.827747-
DOCK_SCORE_KCAL-5.690267-
DOCK_SCORE_KCAL-3.821464-
DOCK_SCORE_KCAL-5.085461-
DOCK_SCORE_KCAL-3.903078-
DOCK_SCORE_NORM-0.737338-
DOCK_SCORE_NORM-0.739382-
DOCK_SCORE_NORM-0.721940-
DOCK_SCORE_NORM-0.484839-
DOCK_SCORE_NORM-0.645206-
DOCK_SCORE_NORM-0.495195-
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_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T11_top1000.sdf-
DOCK_SOURCE_FILEresults_T14_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_FORMULAC25H30N5O3+-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBA4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HBD4.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_HEAVY_ATOMS33.000000-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_LOGP2.812100-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_MW448.547000-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_NAMEOHD_TC1_128-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA92.710000-
DOCK_SOURCE_TPSA92.710000-
DOCK_SOURCE_TPSA92.710000-
DOCK_SOURCE_TPSA92.710000-
DOCK_SOURCE_TPSA92.710000-
DOCK_SOURCE_TPSA92.710000-
DOCK_STRAIN_DELTA17.266332-
DOCK_STRAIN_DELTA22.437564-
DOCK_STRAIN_DELTA46.393333-
DOCK_STRAIN_DELTA32.084179-
DOCK_STRAIN_DELTA19.246489-
DOCK_STRAIN_DELTA52.664346-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT09-
DOCK_TARGETT11-
DOCK_TARGETT14-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS448.23431624009Da
FORMULAC25H30N5O3+-
HBA4-
HBD4-
LOGP2.812100000000001-
MOL_WEIGHT448.5470000000002g/mol
QED_SCORE0.4472973247397871-
ROTATABLE_BONDS7-
TPSA92.71000000000001A^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
T15 T15 dockmulti_91311c650f2e_T15 4
native pose available
 4.154114730771459 -21.2918 8 0.62 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 4.177594072789776 -24.3996 13 0.62 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 4
native pose available
 5.10880226697905 -24.3321 12 0.57 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 6.070215521680314 -16.3414 9 0.75 - Best pose
T14 T14 dockmulti_91311c650f2e_T14 4
native pose available
 6.165336770816363 -15.9997 9 0.60 - Best pose
T11 T11 dockmulti_91311c650f2e_T11 2
native pose available
 6.336293094901213 -23.824 14 0.78 - Best pose
T15 — T15 4 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
445 4.154114730771459 -0.650508 -21.2918 4 14 8 0.62 - - - - no geometry warning; 10 clashes; 7 protein contact clashes; moderate strain Δ 19.2 Open pose
446 6.564418399474676 -0.665881 -20.9553 3 17 12 0.92 - - - - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 48.0 Open pose
443 6.820676061891411 -0.671391 -13.5242 2 17 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 30.1 Open pose
444 8.4294322427143 -0.690095 -19.2866 2 18 10 0.77 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; high strain Δ 28.3 Open pose
T09 — T09 2 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
322 4.177594072789776 -0.880164 -24.3996 5 17 13 0.62 0.00 0.00 0.00 - no geometry warning; 13 clashes; 5 protein contact clashes; high strain Δ 22.4 Open pose
321 4.458317025851118 -0.686581 -22.1581 2 21 19 0.90 0.00 0.00 0.00 - no geometry warning; 10 clashes; 7 protein contact clashes; high strain Δ 23.4 Open pose
T02 — T02 4 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
519 5.10880226697905 -0.759846 -24.3321 2 17 12 0.57 0.00 0.00 0.00 - no geometry warning; 10 clashes; 11 protein contact clashes; moderate strain Δ 17.3 Open pose
518 8.340988083078011 -0.77009 -22.3033 5 19 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 52.0 Open pose
516 8.438261706799205 -0.666752 -19.2267 1 17 13 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 26.5 Open pose
517 8.501233646691418 -0.906175 -22.1958 4 20 17 0.81 0.40 0.40 0.40 - yes excluded; geometry warning; 9 clashes; 2 protein clashes; high strain Δ 37.6 Open pose
T16 — T16 4 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
262 6.070215521680314 -0.577649 -16.3414 6 13 9 0.75 - - - - no geometry warning; 8 clashes; 8 protein contact clashes; high strain Δ 52.7 Open pose
264 7.174772081194362 -0.650939 -17.2384 2 14 10 0.83 - - - - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 23.7 Open pose
263 7.656899628235206 -0.637697 -19.0088 3 13 9 0.75 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 23.6 Open pose
261 9.098563270173853 -0.686392 -20.0831 8 16 10 0.83 - - - - yes excluded; geometry warning; 8 clashes; 2 protein clashes; high strain Δ 48.6 Open pose
T14 — T14 4 poses · report dockmulti_91311c650f2e_T14
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
392 6.165336770816363 -0.667175 -15.9997 7 19 9 0.60 0.33 0.40 0.40 - no geometry warning; 10 clashes; 11 protein contact clashes; high strain Δ 32.1 Open pose
389 8.687498308714803 -0.670651 -21.1159 4 14 9 0.60 0.17 0.40 0.40 - no geometry warning; 10 clashes; 17 protein contact clashes; high strain Δ 45.9 Open pose
390 6.205806235919454 -0.564556 -18.2462 4 15 11 0.73 0.17 0.40 0.40 - yes excluded; geometry warning; 10 clashes; 1 protein clash; high strain Δ 24.2 Open pose
391 6.480103485589231 -0.626207 -20.1522 8 17 10 0.67 0.33 0.40 0.40 - yes excluded; geometry warning; 8 clashes; 1 protein clash; high strain Δ 30.8 Open pose
T11 — T11 2 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
313 6.336293094901213 -0.813527 -23.824 10 20 14 0.78 0.60 0.60 0.75 - no geometry warning; 9 clashes; 10 protein contact clashes; high strain Δ 46.4 Open pose
312 11.190688532722767 -0.742864 -24.4344 9 19 13 0.72 0.40 0.40 0.50 - yes excluded; geometry warning; 8 clashes; 3 protein clashes; high strain Δ 44.8 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

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ADMET Profile

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3D Conformer

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

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