FAIRMol

Z44831771

ID 1437

DB Docking_panel_21This detail page is pinned to the current database context.
Back to results Open docking pose (36)
2D structure

SMILES: C/C(=N/NC(=O)c1cccc(N/N=C(\C)c2cc(O)ccc2O)c1)c1cc(O)ccc1O

Formula: C23H22N4O5 | MW: 434.4520000000001

LogP: 3.499100000000002 | TPSA: 146.76999999999998

HBA/HBD: 8/6 | RotB: 6

InChIKey: SEHBGEMUSZFVRB-YVKAKTRNSA-N

Recognized patterns

Click a named motif to highlight it in the 2D depiction or launch reverse search.
Highlighted: 1 pattern H-bond acceptor N Clear highlight

Bio motif

Hydroquinone ×2 Hinge binder (C=O-NH) Hinge binder (NH-C=O) H-bond acceptor N ×2 H-bond acceptor O H-bond donor ×6 Gatekeeper aromatic ×3 Ionizable base Metal chelator

Functional group

Carbonyl Amide Phenol ×4 Imine ×2

Ring system

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

Properties

NameValueUnit
DOCK_BASE_INTER_RANK-0.985915-
DOCK_BASE_INTER_RANK-0.670633-
DOCK_BASE_INTER_RANK-0.575467-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_BOND_LENGTH_OUTLIERS0.000000-
DOCK_CLASH_COUNT14.000000-
DOCK_CLASH_COUNT15.000000-
DOCK_CLASH_COUNT13.000000-
DOCK_CONTACT_COUNT15.000000-
DOCK_CONTACT_COUNT16.000000-
DOCK_CONTACT_COUNT13.000000-
DOCK_EXPERIMENTT07-
DOCK_EXPERIMENTT16-
DOCK_EXPERIMENTT20-
DOCK_EXPERIMENT_ID5-
DOCK_EXPERIMENT_ID14-
DOCK_EXPERIMENT_ID18-
DOCK_FINAL_RANK4.597081-
DOCK_FINAL_RANK4.710479-
DOCK_FINAL_RANK5.971139-
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:ALA1701-
DOCK_IFP::A:ALA2091-
DOCK_IFP::A:ALA771-
DOCK_IFP::A:ALA901-
DOCK_IFP::A:ARG141-
DOCK_IFP::A:ARG741-
DOCK_IFP::A:ASP1611-
DOCK_IFP::A:ASP841-
DOCK_IFP::A:CYS1681-
DOCK_IFP::A:GLU2171-
DOCK_IFP::A:GLU4661-
DOCK_IFP::A:GLU4671-
DOCK_IFP::A:GLY851-
DOCK_IFP::A:HIS4611-
DOCK_IFP::A:LEU2091-
DOCK_IFP::A:LEU3991-
DOCK_IFP::A:LEU731-
DOCK_IFP::A:LYS2111-
DOCK_IFP::A:LYS2201-
DOCK_IFP::A:LYS891-
DOCK_IFP::A:MET1691-
DOCK_IFP::A:MET2131-
DOCK_IFP::A:MET3931-
DOCK_IFP::A:MET4711-
DOCK_IFP::A:MET701-
DOCK_IFP::A:NAP3011-
DOCK_IFP::A:PHE1711-
DOCK_IFP::A:PHE3961-
DOCK_IFP::A:PHE831-
DOCK_IFP::A:PHE971-
DOCK_IFP::A:PRO2121-
DOCK_IFP::A:PRO2131-
DOCK_IFP::A:PRO3981-
DOCK_IFP::A:PRO4621-
DOCK_IFP::A:PRO991-
DOCK_IFP::A:SER3941-
DOCK_IFP::A:SER3951-
DOCK_IFP::A:SER4701-
DOCK_IFP::A:SER761-
DOCK_IFP::A:THR4631-
DOCK_IFP::A:TRP2211-
DOCK_IFP::A:TYR1741-
DOCK_IFP::A:TYR2101-
DOCK_IFP::A:VAL881-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_IMPORT_SCOPEbest_by_name-
DOCK_MAX_CLASH_OVERLAP0.621339-
DOCK_MAX_CLASH_OVERLAP0.621381-
DOCK_MAX_CLASH_OVERLAP0.627586-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_POSE_COUNT12-
DOCK_PRE_RANK3.238729-
DOCK_PRE_RANK4.241591-
DOCK_PRE_RANK4.683334-
DOCK_PRIMARY_POSE_ID11844-
DOCK_PRIMARY_POSE_ID38140-
DOCK_PRIMARY_POSE_ID49096-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_RANKING_MODEinter_strain_penalized-
DOCK_REPORT_IDdockmulti_91311c650f2e_T07-
DOCK_REPORT_IDdockmulti_91311c650f2e_T16-
DOCK_REPORT_IDdockmulti_91311c650f2e_T20-
DOCK_RESIDUE_CONTACTSA:ALA170;A:ARG14;A:ASP161;A:CYS168;A:GLU217;A:LEU209;A:LYS220;A:MET169;A:MET213;A:NAP301;A:PHE171;A:PHE97;A:PRO99;A:TRP221;A:TYR174-
DOCK_RESIDUE_CONTACTSA:ALA209;A:ALA77;A:ALA90;A:ARG74;A:ASP84;A:GLY85;A:LEU73;A:LYS211;A:LYS89;A:MET70;A:PHE83;A:PRO212;A:PRO213;A:SER76;A:TYR210;A:VAL88-
DOCK_RESIDUE_CONTACTSA:GLU466;A:GLU467;A:HIS461;A:LEU399;A:MET393;A:MET471;A:PHE396;A:PRO398;A:PRO462;A:SER394;A:SER395;A:SER470;A:THR463-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCAFFOLDO=C(NN=Cc1ccccc1)c1cccc(NN=Cc2ccccc2)c1-
DOCK_SCORE-22.990000-
DOCK_SCORE-22.313000-
DOCK_SCORE-14.523300-
DOCK_SCORE_INTER-31.549300-
DOCK_SCORE_INTER-21.460300-
DOCK_SCORE_INTER-18.414900-
DOCK_SCORE_INTER_KCAL-7.535424-
DOCK_SCORE_INTER_KCAL-5.125707-
DOCK_SCORE_INTER_KCAL-4.398325-
DOCK_SCORE_INTER_NORM-0.985915-
DOCK_SCORE_INTER_NORM-0.670633-
DOCK_SCORE_INTER_NORM-0.575467-
DOCK_SCORE_INTRA8.559310-
DOCK_SCORE_INTRA-0.852715-
DOCK_SCORE_INTRA3.891680-
DOCK_SCORE_INTRA_KCAL2.044357-
DOCK_SCORE_INTRA_KCAL-0.203668-
DOCK_SCORE_INTRA_KCAL0.929512-
DOCK_SCORE_INTRA_NORM0.267478-
DOCK_SCORE_INTRA_NORM-0.026647-
DOCK_SCORE_INTRA_NORM0.121615-
DOCK_SCORE_KCAL-5.491070-
DOCK_SCORE_KCAL-5.329371-
DOCK_SCORE_KCAL-3.468832-
DOCK_SCORE_NORM-0.718436-
DOCK_SCORE_NORM-0.697280-
DOCK_SCORE_NORM-0.453852-
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_T07_top1000.sdf-
DOCK_SOURCE_FILEresults_T16_top1000.sdf-
DOCK_SOURCE_FILEresults_T20_top1000.sdf-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_FORMULAC23H22N4O5-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBA8.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HBD6.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_HEAVY_ATOMS32.000000-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_LOGP3.499100-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_MW434.452000-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_NAMEZ44831771-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_RINGS3.000000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_SOURCE_TPSA146.770000-
DOCK_STRAIN_DELTA34.639203-
DOCK_STRAIN_DELTA19.814793-
DOCK_STRAIN_DELTA33.463416-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_STRAIN_OK0-
DOCK_TARGETT07-
DOCK_TARGETT16-
DOCK_TARGETT20-
EXACT_MASS434.15901980399997Da
FORMULAC23H22N4O5-
HBA8-
HBD6-
LOGP3.499100000000002-
MOL_WEIGHT434.4520000000001g/mol
QED_SCORE0.19881392586446375-
ROTATABLE_BONDS6-
TPSA146.76999999999998A^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
T07 T07 dockmulti_91311c650f2e_T07 12
native pose available
 4.597080988345055 -22.99 11 0.58 - Best pose
T16 T16 dockmulti_91311c650f2e_T16 12
native pose available
 4.710478616573362 -22.313 10 0.83 - Best pose
T20 T20 dockmulti_91311c650f2e_T20 12
native pose available
 5.97113929719616 -14.5233 6 0.75 - Best pose
T07 — T07 12 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
1406 4.597080988345055 -0.985915 -22.99 7 15 11 0.58 0.67 0.60 0.60 - no geometry warning; 14 clashes; 4 protein contact clashes; high strain Δ 34.6 Open pose
1404 4.661917681470836 -0.82314 -23.9565 4 17 14 0.74 0.50 0.40 0.40 - no geometry warning; 11 clashes; 8 protein contact clashes; high strain Δ 20.7 Open pose
1405 5.7479251539054985 -0.785898 -30.7464 4 16 16 0.84 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 18.0 Open pose
1413 7.1859422124202785 -0.966079 -21.9788 7 18 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 12 clashes; 1 protein clash; high strain Δ 42.0 Open pose
1408 7.810830650880446 -0.936013 -33.7764 5 18 14 0.74 0.17 0.40 0.40 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 43.0 Open pose
1412 8.422852477168364 -0.886485 -23.4202 7 18 15 0.79 0.17 0.40 0.40 - yes excluded; geometry warning; 11 clashes; 2 protein clashes; high strain Δ 27.1 Open pose
1411 8.785940220908063 -0.735865 -24.2711 5 12 11 0.58 0.67 0.60 0.60 - yes excluded; geometry warning; 18 clashes; 1 protein clash; high strain Δ 34.2 Open pose
1409 9.669341810718509 -1.02054 -36.6574 8 15 15 0.79 0.50 0.40 0.40 - yes excluded; geometry warning; 21 clashes; 1 protein clash; high strain Δ 40.2 Open pose
1414 9.757141253879212 -0.94632 -24.0378 9 18 13 0.68 0.17 0.40 0.40 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 32.6 Open pose
1407 56.35447134801713 -0.855775 -21.4011 8 15 12 0.63 0.33 0.60 0.60 - yes excluded; geometry warning; 14 clashes; 1 protein clash Open pose
1410 61.20997923312359 -0.953088 -24.7181 9 17 13 0.68 0.33 0.60 0.60 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
1415 61.25658247783677 -0.918798 -21.2035 8 16 12 0.63 0.17 0.40 0.40 - yes excluded; geometry warning; 16 clashes; 4 protein clashes Open pose
T16 — T16 12 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
3499 4.710478616573362 -0.670633 -22.313 7 16 10 0.83 - - - - no geometry warning; 15 clashes; 6 protein contact clashes; moderate strain Δ 19.8 Open pose
3504 8.229408185792026 -0.859572 -33.8612 8 13 6 0.50 - - - - no geometry warning; 19 clashes; 13 protein contact clashes; high strain Δ 34.0 Open pose
3503 8.706219372901863 -0.665477 -26.3443 7 14 9 0.75 - - - - no geometry warning; 20 clashes; 15 protein contact clashes; high strain Δ 27.7 Open pose
3497 7.0204175697363596 -0.649422 -18.5732 6 15 12 1.00 - - - - yes excluded; geometry warning; 13 clashes; 1 protein clash; high strain Δ 24.7 Open pose
3506 7.184725648542509 -0.720953 -21.8427 9 15 7 0.58 - - - - yes excluded; geometry warning; 14 clashes; 1 protein clash; high strain Δ 34.9 Open pose
3505 7.738642189576931 -0.619665 -19.6418 8 15 12 1.00 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; moderate strain Δ 14.9 Open pose
3507 8.321725388643328 -0.61981 -20.6343 5 15 11 0.92 - - - - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 24.7 Open pose
3498 9.258651404018638 -0.702783 -19.1563 8 14 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 24.2 Open pose
3502 10.196185795286425 -0.713848 -25.5859 8 15 8 0.67 - - - - yes excluded; geometry warning; 16 clashes; 2 protein clashes; high strain Δ 42.3 Open pose
3508 59.44618331896669 -0.658809 -18.4045 8 17 8 0.67 - - - - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose
3501 59.72221200964438 -0.661087 -21.9454 7 14 8 0.67 - - - - yes excluded; geometry warning; 14 clashes; 2 protein clashes Open pose
3500 60.142599288718245 -0.685896 -21.2838 3 16 9 0.75 - - - - yes excluded; geometry warning; 16 clashes; 3 protein clashes Open pose
T20 — T20 12 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
2131 5.97113929719616 -0.575467 -14.5233 10 13 6 0.75 0.00 0.00 0.00 - no geometry warning; 13 clashes; 8 protein contact clashes; high strain Δ 33.5 Open pose
2132 6.5542935964349205 -0.68026 -22.1842 4 14 8 1.00 0.00 0.00 0.00 - no geometry warning; 17 clashes; 9 protein contact clashes; high strain Δ 28.3 Open pose
2123 6.672741907279237 -0.590838 -21.5145 7 11 5 0.62 0.00 0.00 0.00 - no geometry warning; 16 clashes; 12 protein contact clashes; moderate strain Δ 16.8 Open pose
2127 7.717351609018184 -0.652045 -19.1483 7 11 6 0.75 0.00 0.00 0.00 - no geometry warning; 15 clashes; 12 protein contact clashes; high strain Δ 38.0 Open pose
2125 7.750248059263065 -0.640842 -22.5904 9 11 7 0.88 0.50 1.00 1.00 - no geometry warning; 16 clashes; 12 protein contact clashes; high strain Δ 37.9 Open pose
2124 8.515970032523061 -0.748819 -21.3543 7 13 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 16 clashes; 1 protein clash; high strain Δ 22.0 Open pose
2129 8.632322088371021 -0.684813 -15.2213 7 13 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 15 clashes; 2 protein clashes; high strain Δ 25.1 Open pose
2126 9.90165099956009 -0.628696 -26.6578 9 11 8 1.00 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 1 protein clash; high strain Δ 29.9 Open pose
2121 10.331879163539698 -0.650216 -11.4523 7 11 5 0.62 0.00 0.00 0.00 - yes excluded; geometry warning; 12 clashes; 3 protein clashes; high strain Δ 35.1 Open pose
2122 60.0408513723887 -0.640144 -23.4261 8 11 6 0.75 0.50 1.00 1.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
2128 60.084965041717744 -0.657502 -24.2603 10 9 6 0.75 0.00 0.00 0.00 - yes excluded; geometry warning; 17 clashes; 3 protein clashes Open pose
2130 60.62519173416365 -0.658992 -22.3718 8 13 6 0.75 0.50 1.00 1.00 - yes excluded; hard geometry fail; 1 severe clash; 2 protein clashes Open pose

Heterocycles & Functional Groups

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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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