FAIRMol

OSA_Lib_1

ID 2659

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (28)
2D structure

SMILES: Clc1ccc([C@H]2C[C@@]3([NH+]4CCCCC4)CCN(CCc4ccccc4)[C@@H]2[C@H](c2ccc(Cl)cc2)C3)cc1

Formula: C33H39Cl2N2+ | MW: 534.5950000000001

LogP: 6.779200000000008 | TPSA: 7.680000000000001

HBA/HBD: 1/1 | RotB: 6

InChIKey: IEHODYGTQZFDPN-RESOHSNOSA-O

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 Gatekeeper aromatic ×3 P-gp efflux flag

Functional group

Tertiary amine Chlorine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.669437-
DOCK_BASE_INTER_RANK-0.488834-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CONTACT_COUNT18.000000-
DOCK_CONTACT_COUNT12.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT18-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID16-
DOCK_FINAL_RANK4.696849-
DOCK_FINAL_RANK4.996733-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOMETRY_ALERTwarning-
DOCK_GEOM_OK0-
DOCK_GEOM_OK0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_HARD_GEOMETRY_FAIL0-
DOCK_IFP::A:ASP1161-
DOCK_IFP::A:GLU181-
DOCK_IFP::A:GLY1121-
DOCK_IFP::A:ILE1061-
DOCK_IFP::A:ILE3391-
DOCK_IFP::A:LEU171-
DOCK_IFP::A:MET1131-
DOCK_IFP::A:SER1091-
DOCK_IFP::A:SER141-
DOCK_IFP::A:TRP211-
DOCK_IFP::A:TYR1101-
DOCK_IFP::A:VAL531-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA671-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY661-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR691-
DOCK_IFP::B:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.619841-
DOCK_MAX_CLASH_OVERLAP0.620351-
DOCK_POSE_COUNT20-
DOCK_POSE_COUNT8-
DOCK_PRE_RANK4.032583-
DOCK_PRE_RANK4.135560-
DOCK_PRIMARY_POSE_ID31558-
DOCK_PRIMARY_POSE_ID42718-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T18-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA67;B:ALA90;B:ARG74;B:GLY214;B:GLY215;B:GLY66;B:GLY85;B:LEU73;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:TYR69;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ASP116;A:GLU18;A:GLY112;A:ILE106;A:ILE339;A:LEU17;A:MET113;A:SER109;A:SER14;A:TRP21;A:TYR110;A:VAL53-
DOCK_SCAFFOLDc1ccc(CCN2CCC3([NH+]4CCCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(CC[NH+]2CCC3(N4CCCCC4)CC(c4ccccc4)C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-20.424800-
DOCK_SCORE-14.878300-
DOCK_SCORE_INTER-24.769200-
DOCK_SCORE_INTER-18.086900-
DOCK_SCORE_INTER_KCAL-5.916024-
DOCK_SCORE_INTER_KCAL-4.319984-
DOCK_SCORE_INTER_NORM-0.669437-
DOCK_SCORE_INTER_NORM-0.488834-
DOCK_SCORE_INTRA4.335050-
DOCK_SCORE_INTRA3.208590-
DOCK_SCORE_INTRA_KCAL1.035409-
DOCK_SCORE_INTRA_KCAL0.766359-
DOCK_SCORE_INTRA_NORM0.117163-
DOCK_SCORE_INTRA_NORM0.086719-
DOCK_SCORE_KCAL-4.878382-
DOCK_SCORE_KCAL-3.553622-
DOCK_SCORE_NORM-0.552021-
DOCK_SCORE_NORM-0.402116-
DOCK_SCORE_RESTR0.009344-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.000253-
DOCK_SCORE_RESTR_NORM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SCORE_SYSTEM_NORM0.000000-
DOCK_SELECTION_EXCLUDED0-
DOCK_SELECTION_EXCLUDED0-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SEVERE_CLASH_COUNT0.000000-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T18_top1000.sdf-
DOCK_SOURCE_FORMULAC33H39Cl2N2+-
DOCK_SOURCE_FORMULAC33H39Cl2N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_HEAVY_ATOMS37.000000-
DOCK_SOURCE_LOGP6.779200-
DOCK_SOURCE_LOGP6.779200-
DOCK_SOURCE_MW534.595000-
DOCK_SOURCE_MW534.595000-
DOCK_SOURCE_NAMEOSA_Lib_1-
DOCK_SOURCE_NAMEOSA_Lib_1-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_RINGS7.000000-
DOCK_SOURCE_TPSA7.680000-
DOCK_SOURCE_TPSA7.680000-
DOCK_STRAIN_DELTA23.071094-
DOCK_STRAIN_DELTA26.352891-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT18-
EXACT_MASS533.2484810280899Da
FORMULAC33H39Cl2N2+-
HBA1-
HBD1-
LOGP6.779200000000008-
MOL_WEIGHT534.5950000000001g/mol
QED_SCORE0.366484357841518-
ROTATABLE_BONDS6-
TPSA7.680000000000001A^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 20
native pose available
 4.696849092801991 -20.4248 11 0.85 - Best pose
T18 T18 dockmulti_91311c650f2e_T18 8
native pose available
 4.996733076053392 -14.8783 10 0.77 - Best pose
T15 — T15 20 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
716 4.696849092801991 -0.669437 -20.4248 0 18 11 0.85 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 23.1 Open pose
720 4.859626902168574 -0.652673 -21.7584 0 18 11 0.85 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; moderate strain Δ 20.0 Open pose
730 4.909651590978486 -0.617771 -18.9521 1 17 11 0.85 - - - - no geometry warning; 17 clashes; 4 protein contact clashes; high strain Δ 23.0 Open pose
722 4.973597256723719 -0.516772 -19.0104 1 14 9 0.69 - - - - no geometry warning; 16 clashes; 5 protein contact clashes; high strain Δ 22.5 Open pose
733 5.150248905347559 -0.551923 -19.8858 1 16 10 0.77 - - - - no geometry warning; 17 clashes; 6 protein contact clashes; moderate strain Δ 19.5 Open pose
723 5.188706576946113 -0.54103 -17.073 1 14 10 0.77 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 22.2 Open pose
717 5.409238992016449 -0.501638 -17.3718 0 14 10 0.77 - - - - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 21.2 Open pose
728 5.95663915500904 -0.671792 -21.805 0 18 12 0.92 - - - - no geometry warning; 21 clashes; 5 protein contact clashes; high strain Δ 25.0 Open pose
721 55.533799599150264 -0.579056 -16.5165 2 18 12 0.92 - - - - no geometry warning; 18 clashes; 8 protein contact clashes Open pose
725 55.60668041830055 -0.582545 -20.1038 2 14 10 0.77 - - - - no geometry warning; 19 clashes; 8 protein contact clashes Open pose
719 55.761676815425815 -0.59739 -18.7823 0 19 11 0.85 - - - - no geometry warning; 16 clashes; 10 protein contact clashes Open pose
731 56.35264012966993 -0.638173 -21.7217 1 16 9 0.69 - - - - no geometry warning; 18 clashes; 11 protein contact clashes Open pose
734 56.680506561019705 -0.619632 -18.5334 1 16 10 0.77 - - - - no geometry warning; 18 clashes; 12 protein contact clashes Open pose
727 56.76921668168278 -0.595547 -18.3942 0 19 11 0.85 - - - - no geometry warning; 17 clashes; 13 protein contact clashes Open pose
718 7.727185877664056 -0.535375 -16.6568 1 16 11 0.85 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 21.7 Open pose
724 56.767821516922034 -0.511431 -17.33 0 14 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 1 protein clash Open pose
732 57.176581128438094 -0.540345 -18.6848 0 15 8 0.62 - - - - yes excluded; geometry warning; 18 clashes; 1 protein clash Open pose
729 57.625484230446006 -0.573041 -20.1712 0 16 10 0.77 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash Open pose
726 58.603996604781145 -0.563408 -15.4712 1 19 10 0.77 - - - - yes excluded; geometry warning; 17 clashes; 2 protein clashes Open pose
715 60.01498287678175 -0.594937 -18.969 0 17 10 0.77 - - - - yes excluded; geometry warning; 18 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
631 4.996733076053392 -0.488834 -14.8783 0 12 10 0.77 - - - - no geometry warning; 18 clashes; 3 protein contact clashes; high strain Δ 26.4 Open pose
634 5.08809700459824 -0.527025 -16.1959 1 14 8 0.62 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 20.8 Open pose
630 5.169980110018646 -0.52551 -18.2584 1 14 8 0.62 - - - - no geometry warning; 17 clashes; 5 protein contact clashes; high strain Δ 21.2 Open pose
632 54.7436311084979 -0.392619 -10.8663 0 9 9 0.69 - - - - no geometry warning; 19 clashes; 4 protein contact clashes Open pose
633 54.97047852034492 -0.405526 -14.1493 0 9 9 0.69 - - - - no geometry warning; 18 clashes; 5 protein contact clashes Open pose
635 55.06922744403984 -0.550582 -17.33 1 14 8 0.62 - - - - no geometry warning; 18 clashes; 6 protein contact clashes Open pose
628 55.497981154103485 -0.468398 -14.5055 1 12 10 0.77 - - - - no geometry warning; 16 clashes; 9 protein contact clashes Open pose
629 56.08431882237537 -0.490886 -17.4451 0 10 10 0.77 - - - - yes excluded; geometry warning; 18 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

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