FAIRMol

OHD_TB2020_48

ID 732

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

SMILES: CN(CCCN1CN(c2ccccc2)[C@]2(CC[N@@H+](CC[C@@H]3CC[C@H]4C[C@@H]3C4(C)C)CC2)C1=O)CC1(O)CCN(C(N)=[NH2+])CC1

Formula: C35H59N7O2+2 | MW: 609.9040000000001

LogP: 0.3952000000000079 | TPSA: 106.31

HBA/HBD: 4/4 | RotB: 10

InChIKey: BOKDSYBHRKGRCS-XEVVZDEMSA-P

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.

Bio motif

Peptide backbone N-Methyl amide ×2 H-bond acceptor N ×4 H-bond acceptor O H-bond donor ×4 Gatekeeper aromatic Ionizable base ×2 Metal chelator ×3 Retro-amide P-gp efflux flag ×4

Functional group

Carbonyl Amide Primary amine Alcohol Tertiary amine ×4 Lactam

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.624398-
DOCK_BASE_INTER_RANK-0.649389-
DOCK_BASE_INTER_RANK-0.541852-
DOCK_BASE_INTER_RANK-0.427398-
DOCK_BASE_INTER_RANK-0.557948-
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_COUNT16.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT12.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT17.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK7.350465-
DOCK_FINAL_RANK9.189596-
DOCK_FINAL_RANK7.888634-
DOCK_FINAL_RANK7.023665-
DOCK_FINAL_RANK7.330311-
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_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA321-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ALA961-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN1271-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU821-
DOCK_IFP::A:GLY1571-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU2081-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS1781-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2101-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO501-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER761-
DOCK_IFP::A:SER861-
DOCK_IFP::A:SER951-
DOCK_IFP::A:THR541-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TRP811-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR981-
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:ALA321-
DOCK_IFP::B:ALA771-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:GLU821-
DOCK_IFP::B:GLY1571-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS951-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE831-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO501-
DOCK_IFP::B:THR541-
DOCK_IFP::B:TYR1621-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL1561-
DOCK_IFP::B:VAL301-
DOCK_IFP::B:VAL311-
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_MAX_CLASH_OVERLAP0.625973-
DOCK_MAX_CLASH_OVERLAP0.611509-
DOCK_MAX_CLASH_OVERLAP0.626048-
DOCK_MAX_CLASH_OVERLAP0.626017-
DOCK_MAX_CLASH_OVERLAP0.626017-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT6-
DOCK_POSE_COUNT4-
DOCK_PRE_RANK4.268351-
DOCK_PRE_RANK5.842858-
DOCK_PRE_RANK4.777328-
DOCK_PRE_RANK3.740359-
DOCK_PRE_RANK4.232183-
DOCK_PRIMARY_POSE_ID3583-
DOCK_PRIMARY_POSE_ID10609-
DOCK_PRIMARY_POSE_ID15382-
DOCK_PRIMARY_POSE_ID31010-
DOCK_PRIMARY_POSE_ID34794-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:GLY157;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO50;A:PRO88;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:ALA96;A:ARG14;A:ASN127;A:CYS168;A:GLU217;A:LEU208;A:LEU209;A:LYS178;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO210;A:PRO99;A:SER95;A:TRP221;A:TYR174;A:TYR98-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:GLY157;B:ILE45;B:LEU94;B:LYS57;B:LYS95;B:MET53;B:PHE56;B:PHE91;B:PRO50;B:THR54;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA77;B:ALA90;B:ARG74;B:GLU82;B:GLY214;B:GLY215;B:GLY246;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PHE83;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:GLU82;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:SER86;A:TRP81;A:VAL88-
DOCK_SCAFFOLDO=C1N(CCCNCC2CCNCC2)CN(c2ccccc2)C12CC[NH+](CCC1CCC3CC1C3)CC2-
DOCK_SCAFFOLDO=C1N(CCCNCC2CCNCC2)CN(c2ccccc2)C12CC[NH+](CCC1CCC3CC1C3)CC2-
DOCK_SCAFFOLDO=C1N(CCCNCC2CCNCC2)CN(c2ccccc2)C12CC[NH+](CCC1CCC3CC1C3)CC2-
DOCK_SCAFFOLDO=C1N(CCCNCC2CCNCC2)CN(c2ccccc2)C12CC[NH+](CCC1CCC3CC1C3)CC2-
DOCK_SCAFFOLDO=C1N(CCCNCC2CCNCC2)CN(c2ccccc2)C12CC[NH+](CCC1CCC3CC1C3)CC2-
DOCK_SCORE-24.047500-
DOCK_SCORE-27.053100-
DOCK_SCORE-19.756100-
DOCK_SCORE-17.790000-
DOCK_SCORE-22.672500-
DOCK_SCORE_INTER-27.473500-
DOCK_SCORE_INTER-28.573100-
DOCK_SCORE_INTER-23.841500-
DOCK_SCORE_INTER-18.805500-
DOCK_SCORE_INTER-24.549700-
DOCK_SCORE_INTER_KCAL-6.561936-
DOCK_SCORE_INTER_KCAL-6.824571-
DOCK_SCORE_INTER_KCAL-5.694447-
DOCK_SCORE_INTER_KCAL-4.491618-
DOCK_SCORE_INTER_KCAL-5.863598-
DOCK_SCORE_INTER_NORM-0.624398-
DOCK_SCORE_INTER_NORM-0.649389-
DOCK_SCORE_INTER_NORM-0.541852-
DOCK_SCORE_INTER_NORM-0.427398-
DOCK_SCORE_INTER_NORM-0.557948-
DOCK_SCORE_INTRA3.425990-
DOCK_SCORE_INTRA1.520040-
DOCK_SCORE_INTRA4.085390-
DOCK_SCORE_INTRA1.015480-
DOCK_SCORE_INTRA1.877230-
DOCK_SCORE_INTRA_KCAL0.818284-
DOCK_SCORE_INTRA_KCAL0.363055-
DOCK_SCORE_INTRA_KCAL0.975779-
DOCK_SCORE_INTRA_KCAL0.242543-
DOCK_SCORE_INTRA_KCAL0.448369-
DOCK_SCORE_INTRA_NORM0.077863-
DOCK_SCORE_INTRA_NORM0.034546-
DOCK_SCORE_INTRA_NORM0.092850-
DOCK_SCORE_INTRA_NORM0.023079-
DOCK_SCORE_INTRA_NORM0.042664-
DOCK_SCORE_KCAL-5.743649-
DOCK_SCORE_KCAL-6.461525-
DOCK_SCORE_KCAL-4.718665-
DOCK_SCORE_KCAL-4.249070-
DOCK_SCORE_KCAL-5.415236-
DOCK_SCORE_NORM-0.546535-
DOCK_SCORE_NORM-0.614842-
DOCK_SCORE_NORM-0.449003-
DOCK_SCORE_NORM-0.404319-
DOCK_SCORE_NORM-0.515284-
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_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_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_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC35H59N7O2+2-
DOCK_SOURCE_FORMULAC35H59N7O2+2-
DOCK_SOURCE_FORMULAC35H59N7O2+2-
DOCK_SOURCE_FORMULAC35H59N7O2+2-
DOCK_SOURCE_FORMULAC35H59N7O2+2-
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_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_HEAVY_ATOMS44.000000-
DOCK_SOURCE_LOGP0.395200-
DOCK_SOURCE_LOGP0.395200-
DOCK_SOURCE_LOGP0.395200-
DOCK_SOURCE_LOGP0.395200-
DOCK_SOURCE_LOGP0.395200-
DOCK_SOURCE_MW609.904000-
DOCK_SOURCE_MW609.904000-
DOCK_SOURCE_MW609.904000-
DOCK_SOURCE_MW609.904000-
DOCK_SOURCE_MW609.904000-
DOCK_SOURCE_NAMEOHD_TB2020_48-
DOCK_SOURCE_NAMEOHD_TB2020_48-
DOCK_SOURCE_NAMEOHD_TB2020_48-
DOCK_SOURCE_NAMEOHD_TB2020_48-
DOCK_SOURCE_NAMEOHD_TB2020_48-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_SOURCE_TPSA106.310000-
DOCK_STRAIN_DELTA63.368558-
DOCK_STRAIN_DELTA67.778970-
DOCK_STRAIN_DELTA63.855089-
DOCK_STRAIN_DELTA66.721780-
DOCK_STRAIN_DELTA63.635476-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT07-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS609.47192696818Da
FORMULAC35H59N7O2+2-
HBA4-
HBD4-
LOGP0.3952000000000079-
MOL_WEIGHT609.9040000000001g/mol
QED_SCORE0.22617138400631875-
ROTATABLE_BONDS10-
TPSA106.31A^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 6
native pose available
 7.023665339492769 -17.79 12 0.92 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 4
native pose available
 7.330311277315124 -22.6725 11 0.92 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 6
native pose available
 7.350464938752037 -24.0475 16 0.80 - Best pose
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 7.888633566124654 -19.7561 15 0.71 - Best pose
T07 T07 dockmulti_91311c650f2e_T07 2
native pose available
 9.18959634695467 -27.0531 15 0.79 - Best pose
T15 — T15 6 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
168 7.023665339492769 -0.427398 -17.79 3 18 12 0.92 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; high strain Δ 66.7 Open pose
164 7.674133302235749 -0.459738 -21.7239 3 20 11 0.85 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 64.8 Open pose
163 7.956018962221468 -0.419388 -15.9905 5 16 9 0.69 - - - - no geometry warning; 13 clashes; 7 protein contact clashes; high strain Δ 69.9 Open pose
166 9.030198863594844 -0.464352 -19.1092 4 20 12 0.92 - - - - no geometry warning; 12 clashes; 10 protein contact clashes; high strain Δ 76.0 Open pose
167 9.755807243465343 -0.506314 -20.4667 5 19 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 69.6 Open pose
165 58.754962801835134 -0.660802 -27.1569 4 21 12 0.92 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes 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
153 7.330311277315124 -0.557948 -22.6725 6 17 11 0.92 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 63.6 Open pose
155 7.922049680456461 -0.507246 -20.0911 5 19 10 0.83 - - - - no geometry warning; 12 clashes; 6 protein contact clashes; high strain Δ 77.4 Open pose
152 10.509612507824277 -0.384727 -16.1175 5 17 11 0.92 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes; high strain Δ 68.4 Open pose
154 13.278137543188803 -0.516905 -20.8765 4 18 10 0.83 - - - - yes excluded; geometry warning; 14 clashes; 3 protein clashes; high strain Δ 77.8 Open pose
T03 — T03 6 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
265 7.350464938752037 -0.624398 -24.0475 5 19 16 0.80 0.43 0.60 0.60 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 63.4 Open pose
263 7.786447145288811 -0.601009 -22.8534 4 19 17 0.85 0.43 0.60 0.60 - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 77.7 Open pose
262 8.956853229979028 -0.63853 -22.0415 6 19 16 0.80 0.43 0.60 0.60 - no geometry warning; 14 clashes; 8 protein contact clashes; high strain Δ 80.5 Open pose
264 9.389217612215772 -0.508652 -14.0927 2 21 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 8 protein contact clashes; high strain Δ 84.3 Open pose
260 9.430921070530088 -0.583211 -19.2894 3 21 17 0.85 0.43 0.60 0.60 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 70.6 Open pose
261 56.64284635921081 -0.580188 -24.5406 3 19 12 0.60 0.00 0.00 0.00 - yes excluded; geometry warning; 13 clashes; 1 protein clash 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
185 7.888633566124654 -0.541852 -19.7561 4 18 15 0.71 0.43 0.50 0.50 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 63.9 Open pose
184 8.320188869547547 -0.495622 -26.1935 5 15 10 0.48 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 68.3 Open pose
T07 — T07 2 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
171 9.18959634695467 -0.649389 -27.0531 9 20 15 0.79 0.67 0.60 0.60 - no geometry warning; 15 clashes; 11 protein contact clashes; high strain Δ 67.8 Open pose
172 11.97617580348897 -0.696189 -25.0881 8 22 16 0.84 0.50 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 63.4 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
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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

Computed from structure using RDKit. Indicative only — not a substitute for experimental data.

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3D Conformer

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

Open receptor–ligand complex
This docking hit has a stored pose-level complex analysis page with clickable hydrogen bonds, π–π contacts, hydrophobic contacts, and clash inspection.
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⚗ AI Structural Analysis

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