FAIRMol

OHD_TB2020_45

ID 422

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (13)
2D structure

SMILES: COc1ccc(C[N@H+]2Cc3c(C(=O)NCc4cccc5ccccc45)nn(CCO)c3C2)c2ccccc12

Formula: C31H31N4O3+ | MW: 507.6140000000004

LogP: 3.219100000000002 | TPSA: 80.82

HBA/HBD: 4/3 | RotB: 8

InChIKey: DRAYCUNJHJEHFI-UHFFFAOYSA-O

Recognized patterns

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

Bio motif

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

Functional group

Carbonyl Amide Secondary amine Alcohol Aryl ether Ether

Ring system

Benzene ×4 Naphthalene ×2
3D loads on demand to keep the page fast.

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.723705-
DOCK_BASE_INTER_RANK-0.726832-
DOCK_BASE_INTER_RANK-0.778366-
DOCK_BASE_INTER_RANK-0.602331-
DOCK_BASE_INTER_RANK-0.545053-
DOCK_BASE_INTER_RANK-0.490340-
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_COUNT15.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT18.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CLASH_COUNT17.000000-
DOCK_CLASH_COUNT16.000000-
DOCK_CONTACT_COUNT19.000000-
DOCK_CONTACT_COUNT20.000000-
DOCK_CONTACT_COUNT21.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT02-
DOCK_EXPERIMENTT03-
DOCK_EXPERIMENTT09-
DOCK_EXPERIMENTT15-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID1-
DOCK_EXPERIMENT_ID2-
DOCK_EXPERIMENT_ID7-
DOCK_EXPERIMENT_ID13-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK7.496886-
DOCK_FINAL_RANK9.088810-
DOCK_FINAL_RANK6.391261-
DOCK_FINAL_RANK7.417002-
DOCK_FINAL_RANK7.630684-
DOCK_FINAL_RANK7.366503-
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:ALA321-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ARG971-
DOCK_IFP::A:ASN4021-
DOCK_IFP::A:ASN581-
DOCK_IFP::A:ASN651-
DOCK_IFP::A:ASP221-
DOCK_IFP::A:ASP521-
DOCK_IFP::A:CYS4691-
DOCK_IFP::A:GLU311-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY211-
DOCK_IFP::A:GLY4591-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:ILE451-
DOCK_IFP::A:ILE611-
DOCK_IFP::A:ILE81-
DOCK_IFP::A:LEU231-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU681-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LEU941-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS571-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:LYS951-
DOCK_IFP::A:MET531-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP2011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:NDP3011-
DOCK_IFP::A:PHE321-
DOCK_IFP::A:PHE351-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE561-
DOCK_IFP::A:PHE911-
DOCK_IFP::A:PRO1871-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO271-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO621-
DOCK_IFP::A:PRO881-
DOCK_IFP::A:PRO931-
DOCK_IFP::A:SER4641-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER601-
DOCK_IFP::A:SER861-
DOCK_IFP::A:THR3971-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:THR541-
DOCK_IFP::A:THR571-
DOCK_IFP::A:TYR1221-
DOCK_IFP::A:TYR1621-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL1161-
DOCK_IFP::A:VAL1561-
DOCK_IFP::A:VAL301-
DOCK_IFP::A:VAL311-
DOCK_IFP::A:VAL871-
DOCK_IFP::A:VAL881-
DOCK_IFP::A:VAL91-
DOCK_IFP::B:ALA2091-
DOCK_IFP::B:ALA321-
DOCK_IFP::B:ALA901-
DOCK_IFP::B:ARG741-
DOCK_IFP::B:ARG971-
DOCK_IFP::B:ASN2081-
DOCK_IFP::B:ASP521-
DOCK_IFP::B:GLU431-
DOCK_IFP::B:GLY2141-
DOCK_IFP::B:GLY2151-
DOCK_IFP::B:ILE451-
DOCK_IFP::B:LEU731-
DOCK_IFP::B:LEU941-
DOCK_IFP::B:LYS2111-
DOCK_IFP::B:LYS2161-
DOCK_IFP::B:LYS571-
DOCK_IFP::B:LYS891-
DOCK_IFP::B:MET531-
DOCK_IFP::B:MET701-
DOCK_IFP::B:PHE561-
DOCK_IFP::B:PHE911-
DOCK_IFP::B:PRO1871-
DOCK_IFP::B:PRO2121-
DOCK_IFP::B:PRO2131-
DOCK_IFP::B:PRO881-
DOCK_IFP::B:SER441-
DOCK_IFP::B:SER861-
DOCK_IFP::B:THR831-
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: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_OVERLAP0.605670-
DOCK_MAX_CLASH_OVERLAP0.605587-
DOCK_MAX_CLASH_OVERLAP0.603886-
DOCK_MAX_CLASH_OVERLAP0.605595-
DOCK_MAX_CLASH_OVERLAP0.605613-
DOCK_MAX_CLASH_OVERLAP0.603804-
DOCK_POSE_COUNT3-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_POSE_COUNT2-
DOCK_PRE_RANK4.393868-
DOCK_PRE_RANK6.619133-
DOCK_PRE_RANK4.813588-
DOCK_PRE_RANK4.785237-
DOCK_PRE_RANK6.199612-
DOCK_PRE_RANK5.742637-
DOCK_PRIMARY_POSE_ID235-
DOCK_PRIMARY_POSE_ID3577-
DOCK_PRIMARY_POSE_ID15379-
DOCK_PRIMARY_POSE_ID31004-
DOCK_PRIMARY_POSE_ID34792-
DOCK_PRIMARY_POSE_ID47196-
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_T03-
DOCK_REPORT_IDdockmulti_91311c650f2e_T09-
DOCK_REPORT_IDdockmulti_91311c650f2e_T15-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA10;A:ASN65;A:ASP22;A:GLU31;A:GLY21;A:ILE61;A:ILE8;A:LEU23;A:LEU68;A:NAP201;A:PHE32;A:PHE35;A:PRO27;A:PRO62;A:SER60;A:THR57;A:TYR122;A:VAL116;A:VAL9-
DOCK_RESIDUE_CONTACTSA:ALA32;A:ARG97;A:ASN58;A:ASP52;A:ILE45;A:LEU94;A:LYS57;A:LYS95;A:MET53;A:NDP301;A:PHE56;A:PHE91;A:PRO88;A:PRO93;A:THR54;A:TYR162;A:VAL156;A:VAL30;A:VAL31;A:VAL87-
DOCK_RESIDUE_CONTACTSA:NDP301;B:ALA32;B:ARG97;B:ASP52;B:GLU43;B:ILE45;B:LEU94;B:LYS57;B:MET53;B:PHE56;B:PHE91;B:PRO88;B:SER44;B:SER86;B:THR83;B:TRP47;B:TYR162;B:VAL156;B:VAL30;B:VAL31;B:VAL87-
DOCK_RESIDUE_CONTACTSB:ALA209;B:ALA90;B:ARG74;B:ASN208;B:GLY214;B:GLY215;B:LEU73;B:LYS211;B:LYS216;B:LYS89;B:MET70;B:PRO187;B:PRO212;B:PRO213;B:TYR210;B:VAL88-
DOCK_RESIDUE_CONTACTSA:ALA90;A:ARG74;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PRO187;A:PRO212;A:PRO213;A:SER86;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:ASN402;A:CYS469;A:GLU466;A:GLU467;A:GLY459;A:HIS461;A:LEU399;A:PHE396;A:PRO398;A:SER464;A:SER470;A:THR397;A:THR463-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCAFFOLDO=C(NCc1cccc2ccccc12)c1n[nH]c2c1C[NH+](Cc1cccc3ccccc13)C2-
DOCK_SCORE-25.337500-
DOCK_SCORE-20.825700-
DOCK_SCORE-26.903700-
DOCK_SCORE-17.951900-
DOCK_SCORE-16.598600-
DOCK_SCORE-14.194200-
DOCK_SCORE_INTER-27.500800-
DOCK_SCORE_INTER-27.619600-
DOCK_SCORE_INTER-29.577900-
DOCK_SCORE_INTER-22.888600-
DOCK_SCORE_INTER-20.712000-
DOCK_SCORE_INTER-18.632900-
DOCK_SCORE_INTER_KCAL-6.568456-
DOCK_SCORE_INTER_KCAL-6.596831-
DOCK_SCORE_INTER_KCAL-7.064563-
DOCK_SCORE_INTER_KCAL-5.466851-
DOCK_SCORE_INTER_KCAL-4.946978-
DOCK_SCORE_INTER_KCAL-4.450394-
DOCK_SCORE_INTER_NORM-0.723705-
DOCK_SCORE_INTER_NORM-0.726832-
DOCK_SCORE_INTER_NORM-0.778366-
DOCK_SCORE_INTER_NORM-0.602331-
DOCK_SCORE_INTER_NORM-0.545053-
DOCK_SCORE_INTER_NORM-0.490340-
DOCK_SCORE_INTRA2.163270-
DOCK_SCORE_INTRA6.793900-
DOCK_SCORE_INTRA2.674230-
DOCK_SCORE_INTRA4.936670-
DOCK_SCORE_INTRA4.113400-
DOCK_SCORE_INTRA4.438680-
DOCK_SCORE_INTRA_KCAL0.516688-
DOCK_SCORE_INTRA_KCAL1.622696-
DOCK_SCORE_INTRA_KCAL0.638729-
DOCK_SCORE_INTRA_KCAL1.179104-
DOCK_SCORE_INTRA_KCAL0.982469-
DOCK_SCORE_INTRA_KCAL1.060161-
DOCK_SCORE_INTRA_NORM0.056928-
DOCK_SCORE_INTRA_NORM0.178787-
DOCK_SCORE_INTRA_NORM0.070375-
DOCK_SCORE_INTRA_NORM0.129912-
DOCK_SCORE_INTRA_NORM0.108247-
DOCK_SCORE_INTRA_NORM0.116807-
DOCK_SCORE_KCAL-6.051761-
DOCK_SCORE_KCAL-4.974135-
DOCK_SCORE_KCAL-6.425841-
DOCK_SCORE_KCAL-4.287740-
DOCK_SCORE_KCAL-3.964509-
DOCK_SCORE_KCAL-3.390228-
DOCK_SCORE_NORM-0.666776-
DOCK_SCORE_NORM-0.548046-
DOCK_SCORE_NORM-0.707991-
DOCK_SCORE_NORM-0.472419-
DOCK_SCORE_NORM-0.436806-
DOCK_SCORE_NORM-0.373532-
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_T03_top1000.sdf-
DOCK_SOURCE_FILEresults_T09_top1000.sdf-
DOCK_SOURCE_FILEresults_T15_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC31H31N4O3+-
DOCK_SOURCE_FORMULAC31H31N4O3+-
DOCK_SOURCE_FORMULAC31H31N4O3+-
DOCK_SOURCE_FORMULAC31H31N4O3+-
DOCK_SOURCE_FORMULAC31H31N4O3+-
DOCK_SOURCE_FORMULAC31H31N4O3+-
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_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HBD3.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_HEAVY_ATOMS38.000000-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_LOGP3.219100-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_MW507.614000-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_NAMEOHD_TB2020_45-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_RINGS6.000000-
DOCK_SOURCE_TPSA80.820000-
DOCK_SOURCE_TPSA80.820000-
DOCK_SOURCE_TPSA80.820000-
DOCK_SOURCE_TPSA80.820000-
DOCK_SOURCE_TPSA80.820000-
DOCK_SOURCE_TPSA80.820000-
DOCK_STRAIN_DELTA63.716972-
DOCK_STRAIN_DELTA53.161276-
DOCK_STRAIN_DELTA38.294547-
DOCK_STRAIN_DELTA55.862750-
DOCK_STRAIN_DELTA35.851204-
DOCK_STRAIN_DELTA39.064438-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT02-
DOCK_TARGETT03-
DOCK_TARGETT09-
DOCK_TARGETT15-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS507.23906727209Da
FORMULAC31H31N4O3+-
HBA4-
HBD3-
LOGP3.219100000000002-
MOL_WEIGHT507.6140000000004g/mol
QED_SCORE0.30138380583621427-
ROTATABLE_BONDS8-
TPSA80.82A^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
T09 T09 dockmulti_91311c650f2e_T09 2
native pose available
 6.391261306295667 -26.9037 18 0.86 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 2
native pose available
 7.36650346561456 -14.1942 7 0.88 - Best pose
T15 T15 dockmulti_91311c650f2e_T15 2
native pose available
 7.417001990643968 -17.9519 11 0.85 - Best pose
T02 T02 dockmulti_91311c650f2e_T02 3
native pose available
 7.496886454145249 -25.3375 18 0.86 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 2
native pose available
 7.6306842273625115 -16.5986 10 0.83 - Best pose
T03 T03 dockmulti_91311c650f2e_T03 2
native pose available
 9.088810049341534 -20.8257 17 0.85 - Best 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
182 6.391261306295667 -0.778366 -26.9037 3 21 18 0.86 0.00 0.00 0.00 - no geometry warning; 18 clashes; 6 protein contact clashes; high strain Δ 38.3 Open pose
183 7.187001608844698 -0.652513 -22.3147 2 18 16 0.76 0.00 0.00 0.00 - no geometry warning; 14 clashes; 7 protein contact clashes; high strain Δ 57.4 Open pose
T20 — T20 2 poses · report dockmulti_91311c650f2e_T20
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
231 7.36650346561456 -0.49034 -14.1942 5 13 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 10 protein contact clashes; high strain Δ 39.1 Open pose
232 9.466225466118743 -0.477998 -14.2517 4 13 7 0.88 0.50 1.00 1.00 - yes excluded; geometry warning; 15 clashes; 1 protein clash; high strain Δ 55.2 Open pose
T15 — T15 2 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
162 7.417001990643968 -0.602331 -17.9519 4 16 11 0.85 - - - - no geometry warning; 16 clashes; 7 protein contact clashes; high strain Δ 55.9 Open pose
161 8.267785370753245 -0.70794 -20.7382 3 18 9 0.69 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 50.1 Open pose
T02 — T02 3 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
235 7.496886454145249 -0.723705 -25.3375 2 19 18 0.86 0.00 0.00 0.00 - no geometry warning; 15 clashes; 6 protein contact clashes; high strain Δ 63.7 Open pose
233 7.19617598799369 -0.829407 -22.8732 4 20 17 0.81 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 35.8 Open pose
234 8.116618596823802 -0.645816 -20.9507 2 19 14 0.67 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 50.1 Open pose
T16 — T16 2 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
151 7.6306842273625115 -0.545053 -16.5986 4 13 10 0.83 - - - - no geometry warning; 17 clashes; 11 protein contact clashes; high strain Δ 35.9 Open pose
150 9.157961841627277 -0.55121 -19.919 3 12 9 0.75 - - - - yes excluded; geometry warning; 19 clashes; 1 protein clash; high strain Δ 29.3 Open pose
T03 — T03 2 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
259 9.088810049341534 -0.726832 -20.8257 4 20 17 0.85 0.00 0.00 0.00 - no geometry warning; 15 clashes; 14 protein contact clashes; high strain Δ 53.2 Open pose
258 10.923066530499042 -0.772335 -25.6125 4 18 14 0.70 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 58.0 Open pose

Heterocycles & Functional Groups

Analysis powered by faircheckmol_nodb — click any item to highlight its atoms in the structure.
Loading PharmaFP-250 analysis…

Drug Similarity

Shared structural fragments with approved drugs — based on faircheckmol profile fingerprint.
Loading drug matches…

Structural Profile Fingerprint

Named-bit fingerprint from curated SMARTS patterns. Each bit = one chemical pattern.

Loading…

ADMET Profile

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

Loading…

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.
Loading…

⚗ 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.