FAIRMol

OSA_Lib_63

ID 2537

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (21)
2D structure

SMILES: C[NH+](C)[C@]12CCN[C@H]([C@H](c3ccc(Cl)cc3)C1)[C@H](c1ccc(Cl)cc1)C2

Formula: C22H27Cl2N2+ | MW: 390.37800000000016

LogP: 3.8998000000000026 | TPSA: 16.47

HBA/HBD: 1/2 | RotB: 3

InChIKey: QJYWMVPXSZVTQK-CMOCDZPBSA-O

Recognized patterns

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

Bio motif

H-bond donor ×2 Gatekeeper aromatic ×2 Ionizable base

Functional group

Secondary amine Chlorine ×2

Ring system

Benzene ×2 Cyclohexane Azepane ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.857370-
DOCK_BASE_INTER_RANK-0.839691-
DOCK_BASE_INTER_RANK-0.805878-
DOCK_BASE_INTER_RANK-0.745711-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT11.000000-
DOCK_CLASH_COUNT10.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT14.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_FINAL_RANK2.283290-
DOCK_FINAL_RANK2.346304-
DOCK_FINAL_RANK2.373189-
DOCK_FINAL_RANK3.640445-
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:ALA2091-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ASN911-
DOCK_IFP::A:GLY2141-
DOCK_IFP::A:GLY2151-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET701-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:ASN911-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:GLY851-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TRP921-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:TYR2101-
DOCK_IFP::B:VAL881-
DOCK_IFP::B:VAL881-
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_OVERLAP0.614003-
DOCK_MAX_CLASH_OVERLAP0.613969-
DOCK_MAX_CLASH_OVERLAP0.613906-
DOCK_MAX_CLASH_OVERLAP0.610389-
DOCK_POSE_COUNT18-
DOCK_POSE_COUNT3-
DOCK_PRE_RANK2.146027-
DOCK_PRE_RANK2.206838-
DOCK_PRE_RANK2.253653-
DOCK_PRE_RANK3.433131-
DOCK_PRIMARY_POSE_ID32249-
DOCK_PRIMARY_POSE_ID35669-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ASN91;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:PRO187;B:PRO212;B:PRO213;B:TRP92;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:GLY214;B:GLY215;B:GLY85;B:LYS211;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA90;A:ASN91;A:GLY214;A:GLY215;A:GLY85;A:LYS211;A:LYS89;A:MET70;A:PRO212;A:PRO213;A:TYR210;A:VAL88-
DOCK_SCAFFOLDc1ccc(C2CC3CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CCNC2C(c2ccccc2)C3)cc1-
DOCK_SCAFFOLDc1ccc(C2CC3CC[NH2+]C2C(c2ccccc2)C3)cc1-
DOCK_SCORE-21.973600-
DOCK_SCORE-21.637500-
DOCK_SCORE-20.957600-
DOCK_SCORE-17.754400-
DOCK_SCORE_INTER-22.291600-
DOCK_SCORE_INTER-21.832000-
DOCK_SCORE_INTER-20.952800-
DOCK_SCORE_INTER-19.388500-
DOCK_SCORE_INTER_KCAL-5.324259-
DOCK_SCORE_INTER_KCAL-5.214486-
DOCK_SCORE_INTER_KCAL-5.004492-
DOCK_SCORE_INTER_KCAL-4.630866-
DOCK_SCORE_INTER_NORM-0.857370-
DOCK_SCORE_INTER_NORM-0.839691-
DOCK_SCORE_INTER_NORM-0.805878-
DOCK_SCORE_INTER_NORM-0.745711-
DOCK_SCORE_INTRA-0.225599-
DOCK_SCORE_INTRA-0.259188-
DOCK_SCORE_INTRA-0.342159-
DOCK_SCORE_INTRA1.634040-
DOCK_SCORE_INTRA_KCAL-0.053883-
DOCK_SCORE_INTRA_KCAL-0.061906-
DOCK_SCORE_INTRA_KCAL-0.081723-
DOCK_SCORE_INTRA_KCAL0.390284-
DOCK_SCORE_INTRA_NORM-0.008677-
DOCK_SCORE_INTRA_NORM-0.009969-
DOCK_SCORE_INTRA_NORM-0.013160-
DOCK_SCORE_INTRA_NORM0.062848-
DOCK_SCORE_KCAL-5.248306-
DOCK_SCORE_KCAL-5.168030-
DOCK_SCORE_KCAL-5.005639-
DOCK_SCORE_KCAL-4.240567-
DOCK_SCORE_NORM-0.845138-
DOCK_SCORE_NORM-0.832211-
DOCK_SCORE_NORM-0.806062-
DOCK_SCORE_NORM-0.682863-
DOCK_SCORE_RESTR0.543632-
DOCK_SCORE_RESTR0.453664-
DOCK_SCORE_RESTR0.337369-
DOCK_SCORE_RESTR0.000000-
DOCK_SCORE_RESTR_NORM0.020909-
DOCK_SCORE_RESTR_NORM0.017449-
DOCK_SCORE_RESTR_NORM0.012976-
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_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FORMULAC22H27Cl2N2+-
DOCK_SOURCE_FORMULAC22H27Cl2N2+-
DOCK_SOURCE_FORMULAC22H27Cl2N2+-
DOCK_SOURCE_FORMULAC22H27Cl2N2+-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBA1.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD2.000000-
DOCK_SOURCE_HBD1.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_HEAVY_ATOMS26.000000-
DOCK_SOURCE_LOGP3.899800-
DOCK_SOURCE_LOGP3.899800-
DOCK_SOURCE_LOGP3.899800-
DOCK_SOURCE_LOGP4.290700-
DOCK_SOURCE_MW390.378000-
DOCK_SOURCE_MW390.378000-
DOCK_SOURCE_MW390.378000-
DOCK_SOURCE_MW390.378000-
DOCK_SOURCE_NAMEOSA_Lib_63-
DOCK_SOURCE_NAMEOSA_Lib_169-
DOCK_SOURCE_NAMEOSA_Lib_118-
DOCK_SOURCE_NAMEOSA_Lib_63-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_RINGS5.000000-
DOCK_SOURCE_TPSA16.470000-
DOCK_SOURCE_TPSA16.470000-
DOCK_SOURCE_TPSA16.470000-
DOCK_SOURCE_TPSA19.850000-
DOCK_STRAIN_DELTA14.287718-
DOCK_STRAIN_DELTA14.324433-
DOCK_STRAIN_DELTA13.992268-
DOCK_STRAIN_DELTA15.455232-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK1-
DOCK_STRAIN_OK0-
DOCK_TARGETT15-
DOCK_TARGETT15-
DOCK_TARGETT15-
DOCK_TARGETT16-
EXACT_MASS389.15458064409Da
FORMULAC22H27Cl2N2+-
HBA1-
HBD2-
LOGP3.8998000000000026-
MOL_WEIGHT390.37800000000016g/mol
QED_SCORE0.8128626155762299-
ROTATABLE_BONDS3-
TPSA16.47A^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 18
native pose available
 2.2832898118017013 -21.9736 8 0.62 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 3
native pose available
 3.6404445922393562 -17.7544 7 0.58 - Best pose
T15 — T15 18 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
1127 2.2832898118017013 -0.85737 -21.9736 2 14 8 0.62 - - - - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 14.3 Open pose
1551 2.3463035358432713 -0.839691 -21.6375 2 14 8 0.62 - - - - no geometry warning; 11 clashes; 2 protein contact clashes; moderate strain Δ 14.3 Open pose
1407 2.373189220653589 -0.805878 -20.9576 2 13 9 0.69 - - - - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 14.0 Open pose
1544 2.4784438938658644 -0.774581 -19.8591 3 11 6 0.46 - - - - no geometry warning; 10 clashes; 3 protein contact clashes; moderate strain Δ 12.8 Open pose
1547 2.824400327054476 -0.899889 -22.7217 2 14 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.4 Open pose
1126 2.911345153124691 -0.905378 -22.7911 2 14 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.4 Open pose
1403 52.72154857615036 -0.896287 -22.3953 2 14 8 0.62 - - - - no geometry warning; 11 clashes; 4 protein contact clashes; moderate strain Δ 15.7 Open pose
1405 53.552234663596494 -0.706878 -17.6842 1 12 9 0.69 - - - - no geometry warning; 12 clashes; 5 protein contact clashes; moderate strain Δ 12.2 Open pose
1549 54.64775170619615 -0.749641 -18.5251 2 14 8 0.62 - - - - no geometry warning; 12 clashes; 9 protein contact clashes Open pose
1400 54.71204067349092 -0.952671 -23.471 2 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1404 55.09898390096999 -0.912483 -22.4436 2 13 8 0.62 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1401 55.157922271821825 -0.755675 -14.9904 3 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1545 55.25710223250839 -0.743749 -14.7065 3 14 9 0.69 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash Open pose
1548 55.430355463159486 -0.763441 -19.0174 2 13 7 0.54 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash Open pose
1546 55.7807650400979 -0.773334 -20.3518 2 13 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1402 55.80473455774281 -0.775216 -20.1976 2 13 10 0.77 - - - - yes excluded; geometry warning; 10 clashes; 1 protein clash Open pose
1550 57.40854629375898 -0.750165 -19.213 2 12 9 0.69 - - - - yes excluded; geometry warning; 11 clashes; 2 protein clashes Open pose
1406 57.60417069971653 -0.750393 -19.2065 2 12 9 0.69 - - - - yes excluded; geometry warning; 12 clashes; 2 protein clashes Open pose
T16 — T16 3 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
1028 3.6404445922393562 -0.745711 -17.7544 1 13 7 0.58 - - - - no geometry warning; 15 clashes; 4 protein contact clashes; moderate strain Δ 15.5 Open pose
1027 4.223350793388998 -0.871348 -18.6649 3 13 8 0.67 - - - - yes excluded; geometry warning; 11 clashes; 1 protein clash; moderate strain Δ 16.1 Open pose
1029 55.4791591955708 -0.806747 -21.5057 2 13 7 0.58 - - - - yes excluded; geometry warning; 9 clashes; 1 protein clash; moderate strain Δ 13.7 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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