FAIRMol

OSA_Lib_226

ID 590

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (76)
2D structure

SMILES: CN1CC[NH+](CCC[N@H+]2CC[C@]3([NH+]4CCCCC4)C[C@H](c4ccccc4)[C@H]2[C@@H](c2ccccc2)C3)CC1

Formula: C33H51N4+3 | MW: 503.79900000000026

LogP: 1.0330000000000064 | TPSA: 16.560000000000002

HBA/HBD: 1/3 | RotB: 7

InChIKey: WPYWZSXQTBXJDD-XEXPGFJZSA-Q

Recognized patterns

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

Bio motif

H-bond acceptor N H-bond donor ×3 Gatekeeper aromatic ×2 P-gp efflux flag

Functional group

Tertiary amine

Ring system

Benzene ×2 Piperazine Piperidine Cyclohexane Pipecolinyl ring Azepane ×2 Hexahydropyrimidine Tetrahydropyrimidine
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Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.608635-
DOCK_BASE_INTER_RANK-0.572995-
DOCK_BASE_INTER_RANK-0.405309-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.751021-
DOCK_FINAL_RANK4.096260-
DOCK_FINAL_RANK5.219422-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ARG481-
DOCK_IFP::A:ASN221-
DOCK_IFP::A:CYS521-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY491-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:MET531-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:SER141-
DOCK_IFP::A:SER441-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3351-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TRP471-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL491-
DOCK_IFP::A:VAL531-
DOCK_IFP::A:VAL581-
DOCK_IFP::A:VAL871-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2441-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASN2451-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2461-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.614476-
DOCK_MAX_CLASH_OVERLAP0.613507-
DOCK_MAX_CLASH_OVERLAP0.614436-
DOCK_POSE_COUNT32-
DOCK_POSE_COUNT36-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK3.594294-
DOCK_PRE_RANK3.348323-
DOCK_PRE_RANK3.728260-
DOCK_PRIMARY_POSE_ID4882-
DOCK_PRIMARY_POSE_ID32824-
DOCK_PRIMARY_POSE_ID43082-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSA:ARG48;A:ILE45;A:LEU94;A:LYS57;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:SER44;A:SER86;A:TRP47;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL49;A:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA244;B:ALA90;B:ARG74;B:ASN208;B:ASN245;B:GLY214;B:GLY246;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN22;A:CYS52;A:GLU18;A:GLY49;A:ILE339;A:LEU17;A:MET113;A:SER14;A:THR335;A:TRP21;A:TYR110;A:VAL53;A:VAL58-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH+](CCC[NH+]4CCNCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH+](CCCN4CC[NH2+]CC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3([NH+]4CCCCC4)CC[NH+](CCC[NH+]4CCNCC4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.364100-
DOCK_SCORE-20.215600-
DOCK_SCORE-12.278200-
DOCK_SCORE_INTER-22.519500-
DOCK_SCORE_INTER-21.200800-
DOCK_SCORE_INTER-14.996400-
DOCK_SCORE_INTER_KCAL-5.378692-
DOCK_SCORE_INTER_KCAL-5.063726-
DOCK_SCORE_INTER_KCAL-3.581830-
DOCK_SCORE_INTER_NORM-0.608635-
DOCK_SCORE_INTER_NORM-0.572995-
DOCK_SCORE_INTER_NORM-0.405309-
DOCK_SCORE_INTRA2.155350-
DOCK_SCORE_INTRA0.985272-
DOCK_SCORE_INTRA2.718180-
DOCK_SCORE_INTRA_KCAL0.514797-
DOCK_SCORE_INTRA_KCAL0.235328-
DOCK_SCORE_INTRA_KCAL0.649226-
DOCK_SCORE_INTRA_NORM0.058253-
DOCK_SCORE_INTRA_NORM0.026629-
DOCK_SCORE_INTRA_NORM0.073464-
DOCK_SCORE_KCAL-4.863884-
DOCK_SCORE_KCAL-4.828415-
DOCK_SCORE_KCAL-2.932599-
DOCK_SCORE_NORM-0.550382-
DOCK_SCORE_NORM-0.546366-
DOCK_SCORE_NORM-0.331844-
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_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_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC33H51N4+3-
DOCK_SOURCE_FORMULAC33H51N4+3-
DOCK_SOURCE_FORMULAC33H51N4+3-
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_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP1.033000-
DOCK_SOURCE_LOGP1.033000-
DOCK_SOURCE_LOGP1.033000-
DOCK_SOURCE_MW503.799000-
DOCK_SOURCE_MW503.799000-
DOCK_SOURCE_MW503.799000-
DOCK_SOURCE_NAMEOSA_Lib_226-
DOCK_SOURCE_NAMEOSA_Lib_226-
DOCK_SOURCE_NAMEOSA_Lib_226-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA16.560000-
DOCK_SOURCE_TPSA16.560000-
DOCK_SOURCE_TPSA16.560000-
DOCK_STRAIN_DELTA31.278781-
DOCK_STRAIN_DELTA24.465623-
DOCK_STRAIN_DELTA36.852712-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT03-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS503.40972689227004Da
FORMULAC33H51N4+3-
HBA1-
HBD3-
LOGP1.0330000000000064-
MOL_WEIGHT503.79900000000026g/mol
QED_SCORE0.5146447834731146-
ROTATABLE_BONDS7-
TPSA16.560000000000002A^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 36
native pose available
 4.096259971016183 -20.2156 10 0.77 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 32
native pose available
 4.751021351776478 -20.3641 14 0.70 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 5.219422446519349 -12.2782 8 0.62 - Best pose
T15 — T15 36 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
1982 4.096259971016183 -0.572995 -20.2156 2 16 10 0.77 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 24.5 Open pose
1980 4.158249591625412 -0.641065 -22.7849 2 17 11 0.85 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 23.0 Open pose
1989 4.360020024950123 -0.503326 -17.0968 0 16 10 0.77 - - - - no geometry warning; 13 clashes; 4 protein contact clashes; high strain Δ 24.8 Open pose
1991 4.637679115752923 -0.530664 -19.1092 2 17 10 0.77 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 25.7 Open pose
1995 4.681642512188212 -0.549548 -19.566 0 17 12 0.92 - - - - no geometry warning; 14 clashes; 5 protein contact clashes; high strain Δ 28.0 Open pose
2007 4.728917301729567 -0.522515 -18.905 2 13 8 0.62 - - - - no geometry warning; 14 clashes; 2 protein contact clashes; high strain Δ 40.5 Open pose
1988 5.215160003345578 -0.647752 -22.4615 2 17 11 0.85 - - - - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 23.4 Open pose
1997 5.28694492462732 -0.61169 -21.1481 3 19 11 0.85 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 26.4 Open pose
2005 5.536329650338111 -0.501747 -15.8265 1 17 11 0.85 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; high strain Δ 36.8 Open pose
2008 5.595525679020442 -0.482142 -17.7102 2 15 9 0.69 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 30.1 Open pose
2011 5.7750846501833735 -0.784897 -24.5686 3 15 10 0.77 - - - - no geometry warning; 15 clashes; 7 protein contact clashes; high strain Δ 31.2 Open pose
2002 6.107744975399211 -0.559521 -18.8946 2 13 9 0.69 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 44.7 Open pose
1983 6.159101112080368 -0.546611 -18.126 0 16 11 0.85 - - - - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 47.4 Open pose
2009 6.463014201239348 -0.697549 -24.0513 2 14 9 0.69 - - - - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 25.0 Open pose
1994 6.594878570292005 -0.560484 -17.9487 0 17 10 0.77 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 38.7 Open pose
1987 54.09786479047063 -0.570002 -19.0007 3 15 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
2003 54.25294961820678 -0.723951 -25.816 2 14 9 0.69 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
1984 54.436201706773154 -0.622936 -22.6373 2 18 11 0.85 - - - - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1986 54.73932406985215 -0.491774 -17.1184 1 12 9 0.69 - - - - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1985 54.84649941750429 -0.50762 -13.4629 3 16 9 0.69 - - - - no geometry warning; 16 clashes; 7 protein contact clashes Open pose
2004 55.34155556395291 -0.527064 -18.7573 1 17 12 0.92 - - - - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1981 55.45541501422659 -0.615658 -25.8126 2 16 12 0.92 - - - - no geometry warning; 14 clashes; 10 protein contact clashes Open pose
2000 55.63817344882523 -0.476478 -16.3522 0 16 10 0.77 - - - - no geometry warning; 15 clashes; 10 protein contact clashes Open pose
2012 56.90373105904995 -0.543908 -16.6172 2 15 10 0.77 - - - - no geometry warning; 17 clashes; 13 protein contact clashes Open pose
2015 55.07754897802556 -0.527916 -17.9933 3 14 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2006 55.42605143595837 -0.487338 -19.1369 1 11 9 0.69 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1998 55.96494228781032 -0.529681 -19.5652 1 11 9 0.69 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
2013 56.02728392909035 -0.532941 -16.8002 1 16 12 0.92 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2014 56.2760765542486 -0.570324 -19.9009 2 11 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
2010 56.47000001669766 -0.613575 -21.3112 2 16 12 0.92 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1992 56.54976176385149 -0.576141 -19.258 0 16 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
1999 56.85020317883867 -0.575675 -14.4061 2 16 10 0.77 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1990 57.04129653309247 -0.500095 -15.1238 1 15 11 0.85 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1996 57.11671253080415 -0.51482 -19.1376 1 16 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
1993 57.284041369937206 -0.4983 -18.316 0 15 11 0.85 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
2001 59.72185820392242 -0.509006 -17.3642 2 15 11 0.85 - - - - yes excluded; geometry warning; 13 clashes; 3 protein clashes Open pose
T03 — T03 32 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
1564 4.751021351776478 -0.608635 -20.3641 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 3 protein contact clashes; high strain Δ 31.3 Open pose
1573 5.569455912754119 -0.598456 -19.9988 1 18 13 0.65 0.14 0.20 0.20 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 29.8 Open pose
1572 5.7945423896701245 -0.63738 -23.3911 2 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes; high strain Δ 34.3 Open pose
1571 5.8810155507853565 -0.689462 -24.1981 2 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 39.5 Open pose
1558 5.945572642860268 -0.657335 -23.4504 1 17 14 0.70 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 35.1 Open pose
1549 6.005282614407176 -0.722507 -22.778 1 19 14 0.70 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 39.9 Open pose
1556 6.013149890304173 -0.686235 -24.2541 2 18 18 0.90 0.14 0.20 0.20 - no geometry warning; 14 clashes; 6 protein contact clashes; high strain Δ 45.7 Open pose
1545 6.11777221370727 -0.542402 -16.5689 1 11 10 0.50 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 37.7 Open pose
1548 6.259073668104662 -0.7054 -21.3948 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 36.1 Open pose
1555 6.299798675604545 -0.628249 -22.0899 0 19 16 0.80 0.00 0.00 0.00 - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 35.7 Open pose
1565 6.452837692677551 -0.627657 -20.0804 1 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 16 clashes; 4 protein contact clashes; high strain Δ 52.4 Open pose
1563 6.637403061038889 -0.623184 -18.9155 1 20 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 48.9 Open pose
1561 54.47965933788253 -0.585923 -18.3256 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1569 54.55756551657956 -0.619853 -19.5582 2 18 14 0.70 0.00 0.00 0.00 - no geometry warning; 16 clashes; 6 protein contact clashes Open pose
1570 54.608118765129404 -0.619901 -19.6765 1 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 15 clashes; 7 protein contact clashes Open pose
1576 54.74476402566062 -0.628727 -18.0065 1 17 16 0.80 0.00 0.00 0.00 - no geometry warning; 18 clashes; 5 protein contact clashes Open pose
1547 54.841400359034566 -0.602312 -17.2037 0 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 6 protein contact clashes Open pose
1562 55.09807263404506 -0.5379 -16.0877 2 18 18 0.90 0.14 0.20 0.20 - no geometry warning; 17 clashes; 7 protein contact clashes Open pose
1550 55.2516414641922 -0.64553 -20.12 2 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
1552 55.252108829680054 -0.680654 -20.1834 1 18 15 0.75 0.14 0.20 0.20 - no geometry warning; 17 clashes; 8 protein contact clashes Open pose
1546 55.25514050599857 -0.543414 -21.7406 1 16 12 0.60 0.00 0.00 0.00 - no geometry warning; 15 clashes; 9 protein contact clashes Open pose
1559 55.58329648944083 -0.692946 -21.2217 1 16 14 0.70 0.14 0.20 0.20 - no geometry warning; 20 clashes; 7 protein contact clashes Open pose
1575 55.96471653637596 -0.727994 -20.9738 2 17 15 0.75 0.14 0.20 0.20 - no geometry warning; 18 clashes; 10 protein contact clashes Open pose
1567 56.77731985642442 -0.661411 -20.0134 1 16 14 0.70 0.00 0.00 0.00 - no geometry warning; 17 clashes; 13 protein contact clashes Open pose
1553 56.82553773746523 -0.555292 -14.4536 1 19 15 0.75 0.00 0.00 0.00 - no geometry warning; 17 clashes; 13 protein contact clashes Open pose
1560 55.67401635625515 -0.691498 -17.8294 1 17 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1551 55.83491794408026 -0.645372 -22.1622 0 21 18 0.90 0.00 0.00 0.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1557 56.1276426361327 -0.587268 -20.5965 0 17 13 0.65 0.00 0.00 0.00 - yes excluded; geometry warning; 20 clashes; 1 protein clash Open pose
1566 56.46968964377703 -0.67603 -21.8869 1 18 15 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1568 56.65342978202953 -0.616097 -13.0818 1 18 13 0.65 0.14 0.20 0.20 - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
1574 56.70797254718726 -0.664694 -23.5368 2 19 14 0.70 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 1 protein clash Open pose
1554 57.75403018180653 -0.667119 -20.8835 2 17 15 0.75 0.14 0.20 0.20 - yes excluded; geometry warning; 16 clashes; 2 protein clashes Open pose
T18 — T18 8 poses · report dockmulti_91311c650f2e_T18
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
995 5.219422446519349 -0.405309 -12.2782 2 13 8 0.62 - - - - no geometry warning; 16 clashes; 3 protein contact clashes; high strain Δ 36.9 Open pose
996 5.810609518220929 -0.386828 -13.7685 1 10 8 0.62 - - - - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 47.4 Open pose
999 6.905448035310564 -0.440955 -14.8641 3 9 8 0.62 - - - - no geometry warning; 15 clashes; 5 protein contact clashes; high strain Δ 57.8 Open pose
997 54.18218672431736 -0.486661 -14.2956 2 15 9 0.69 - - - - no geometry warning; 16 clashes; 4 protein contact clashes Open pose
993 54.304458356107205 -0.529664 -18.9152 1 10 10 0.77 - - - - no geometry warning; 15 clashes; 5 protein contact clashes Open pose
994 54.682384852141176 -0.381592 -12.3033 2 9 7 0.54 - - - - no geometry warning; 15 clashes; 6 protein contact clashes Open pose
992 55.45961957900708 -0.548704 -20.4534 1 10 10 0.77 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash Open pose
998 55.770518992034255 -0.435576 -16.8519 1 13 9 0.69 - - - - yes excluded; geometry warning; 15 clashes; 1 protein clash 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

Expert medicinal chemistry analysis powered by Claude.

Click Run Analysis to generate an AI-powered structural decomposition.
Requires ANTHROPIC_API_KEY environment variable.